N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 850315
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1(c2cc(C(=O)NCc3nc4c([nH]3)ccc(c4C)C)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H17N7O/c1-11-3-4-14-17(12(11)2)24-15(23-14)8-20-18(26)13-5-6-19-16(7-13)25-9-21-22-10-25/h3-7,9-10H,8H2,1-2H3,(H,20,26)(H,23,24)
• InChIKey: LDLHNANLKDLWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.251981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8920015
• LogD (pH = 7.4): 1.3274194
• Log P: 1.3378006
• 摩尔折射率: 109.2868 cm^3
• 极化性: 37.076424 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4