N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 831479
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(C1CC1)c1nccc(c1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H22N4O2/c1-13-6-7-21-17(10-13)19(14-2-3-14)23-20(26)15-4-5-18-16(11-15)22-12-24(18)8-9-25/h4-7,10-12,14,19,25H,2-3,8-9H2,1H3,(H,23,26)
• InChIKey: GLHGPPWBKRCKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.529557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8197395
• LogD (pH = 7.4): 1.9596567
• Log P: 1.961622
• 摩尔折射率: 98.7946 cm^3
• 极化性: 38.79248 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.68
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6