N-butyl-1-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 367636
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1ccncc1)CCCC)c2
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)ncn2C)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O/c1-3-4-11-23(13-15-7-9-20-10-8-15)19(24)16-5-6-18-17(12-16)21-14-22(18)2/h5-10,12,14H,3-4,11,13H2,1-2H3
• InChIKey: GSTCAVIGUQEQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-butyl-1-methyl-N-(pyridin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-butyl-1-methyl-N-(pyridin-4-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4318073
• LogD (pH = 7.4): 2.609269
• Log P: 2.6118722
• 摩尔折射率: 95.0663 cm^3
• 极化性: 37.15443 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6