2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 698558
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc2c(n1C)cccc2)N
• Canonical SMILES: O=C(C(c1c(C)[nH]nc1C)N)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N6O/c1-9-14(10(2)21-20-9)15(17)16(23)18-8-13-19-11-6-4-5-7-12(11)22(13)3/h4-7,15H,8,17H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: LVDWTKNNUCDROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.978271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8065004
• LogD (pH = 7.4): -0.14573349
• Log P: 0.1483766
• 摩尔折射率: 88.2556 cm^3
• 极化性: 34.58262 Å^3
• 极化表面积: 101.62 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.6
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4