1-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 397845
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCc1cn(nc1)C)c2)N1CCOCC1
• Canonical SMILES: Cn1ncc(c1)CCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-24-14-15(13-22-24)4-3-7-21-19(27)16-5-6-18-17(12-16)23-20(25(18)2)26-8-10-28-11-9-26/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,21,27)
• InChIKey: PNKPDFRYDIVIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.674277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8593763
• LogD (pH = 7.4): 2.0144303
• Log P: 2.0168529
• 摩尔折射率: 119.6887 cm^3
• 极化性: 41.390453 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.73
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6