2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 410730
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cn1c(cc(n1)C)N)C
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H20N6O2/c1-10-6-14(17)22(19-10)9-15(23)18-8-11-4-5-12-13(7-11)21(3)16(24)20(12)2/h4-7H,8-9,17H2,1-3H3,(H,18,23)
• InChIKey: MWJJEEXTQAHOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.774298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3486426
• LogD (pH = 7.4): -0.3261018
• Log P: -0.32580668
• 摩尔折射率: 101.0913 cm^3
• 极化性: 33.509796 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.92
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 4