N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 338770
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(c2cc(C(=O)NCC3(Cn4c(ncc4)C)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H19N7O/c1-13-18-6-7-23(13)10-17(3-4-17)9-20-16(25)14-2-5-19-15(8-14)24-11-21-22-12-24/h2,5-8,11-12H,3-4,9-10H2,1H3,(H,20,25)
• InChIKey: DVWWOUHYAJUUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.546181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1877267
• LogD (pH = 7.4): -0.41840163
• Log P: -0.17503926
• 摩尔折射率: 104.558 cm^3
• 极化性: 34.488075 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.14
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6