3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 728404
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1CC(n2nc(cc2C)C)CC1)C)C
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H26N6O2/c1-12-8-17-18(24(5)20(28)23(17)4)10-16(12)21-19(27)25-7-6-15(11-25)26-14(3)9-13(2)22-26/h8-10,15H,6-7,11H2,1-5H3,(H,21,27)
• InChIKey: GBGROXOJMHSCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6062942
• LogD (pH = 7.4): 1.6090255
• Log P: 1.6090608
• 摩尔折射率: 119.9011 cm^3
• 极化性: 39.96983 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 2