N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 345533
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(c2nc(C(=O)NCC3(Cn4c(ncc4)C)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H19N7O/c1-13-18-7-8-23(13)10-17(5-6-17)9-19-16(25)14-3-2-4-15(22-14)24-11-20-21-12-24/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,25)
• InChIKey: PCYQEQPWBXRTMM-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)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.978724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80164427
• LogD (pH = 7.4): -0.032548375
• Log P: 0.21081106
• 摩尔折射率: 104.186 cm^3
• 极化性: 34.493034 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: -0.79
• LOG S: -2.3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6