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

• ChemBase编号: 483684
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(Cn1c(C)nc2c1cccc2)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C19H18N6O/c1-13-11-18(25(23-13)17-9-5-6-10-20-17)22-19(26)12-24-14(2)21-15-7-3-4-8-16(15)24/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: FMXQXFVJNYCVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.66085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5633365
• LogD (pH = 7.4): 2.1813068
• Log P: 2.2017949
• 摩尔折射率: 99.0309 cm^3
• 极化性: 38.152107 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.57
• LOG S: -3.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4