2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide

• ChemBase编号: 621751
• 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)NCc1cc2[nH]c(nc2cc1)C)N
• Canonical SMILES: Cc1[nH]c2c(n1)ccc(c2)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C16H20N6O/c1-8-14(9(2)22-21-8)15(17)16(23)18-7-11-4-5-12-13(6-11)20-10(3)19-12/h4-6,15H,7,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: SXOANYOIBBXOOH-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-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.606935
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.6646347
• LogD (pH = 7.4): -0.35076812
• Log P: -0.025401184
• 摩尔折射率: 88.4726 cm^3
• 极化性: 34.581127 Å^3
• 极化表面积: 112.48 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: 4
• Log P: 0.21
• LOG S: -2.97
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 4