6-{methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 847776
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(cnn1)C)CN(c1ncc(C(=O)NCCCc2ncccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1nncn1C)C)NCCCc1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-25(13-18-24-23-14-26(18)2)17-9-8-15(12-22-17)19(27)21-11-5-7-16-6-3-4-10-20-16/h3-4,6,8-10,12,14H,5,7,11,13H2,1-2H3,(H,21,27)
• InChIKey: RGNRJQDJODGSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.42
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.45924217
• LogD (pH = 7.4): 0.58695525
• Log P: 0.5887316
• 摩尔折射率: 106.0135 cm^3
• 极化性: 38.605774 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.607768
• 质子受体: 6