N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 532948
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CNC(=O)c2ncn[nH]2)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1CCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-14-4-2-3-5-15(14)22-16(12)10-24-7-6-13(9-24)8-19-18(25)17-20-11-21-23-17/h2-5,11,13,22H,6-10H2,1H3,(H,19,25)(H,20,21,23)
• InChIKey: YZALDFDBHAULQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-({1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0803065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1947081
• LogD (pH = 7.4): -0.56225264
• Log P: -0.5134533
• Molar Refractivity: 98.5589 cm^3
• Polarizability: 37.502777 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.95
• LOG S: -2.48
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5