1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 842824
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N5O3/c1-2-8-22-20(27)15-11-24-26(19(15)13-3-4-13)21-23-9-7-16(25-21)14-5-6-17-18(10-14)29-12-28-17/h2,5-7,9-11,13H,1,3-4,8,12H2,(H,22,27)
• InChIKey: GOCQOVPXMWAVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: N-allyl-1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.899539
• LogD (pH = 7.4): 2.8995457
• Log P: 2.899546
• Molar Refractivity: 107.042 cm^3
• Polarizability: 41.20973 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.16
• LOG S: -5.13
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6