N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 785899
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(NC(c1cnccc1)CC(C)(C)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C19H22N4O/c1-19(2,3)10-17(14-5-4-8-20-11-14)23-18(24)13-6-7-15-16(9-13)22-12-21-15/h4-9,11-12,17H,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: WESWZZMOHSPXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.755876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6454427
• LogD (pH = 7.4): 2.8089676
• Log P: 2.8113534
• 摩尔折射率: 93.9668 cm^3
• 极化性: 37.236923 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5