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

• ChemBase编号: 332633
• 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)NC(CCn1nccc1)C)c2)N1CCOCC1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C20H26N6O2/c1-15(6-9-26-8-3-7-21-26)22-19(27)16-4-5-18-17(14-16)23-20(24(18)2)25-10-12-28-13-11-25/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,22,27)
• InChIKey: RKRGDMJHEHBTTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.767968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.680604
• LogD (pH = 7.4): 1.8349956
• Log P: 1.8374056
• 摩尔折射率: 119.0933 cm^3
• 极化性: 41.471855 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: 1.12
• LOG S: -2.94
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6