3-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 334630
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1[nH]nc(c1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H25N7O/c1-10(2)8-12(18-16(24)13-9-11(3)19-20-13)15-22-21-14-4-5-17-6-7-23(14)15/h9-10,12,17H,4-8H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: KZTOHIDUOOXIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.914569
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1635487
• LogD (pH = 7.4): -1.6791239
• Log P: -0.45963204
• Molar Refractivity: 93.6697 cm^3
• Polarizability: 34.513084 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.68
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5