N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 550822
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-16-18(13-25-27(16)19-9-5-6-10-22-19)21(28)24-14-20-23-11-12-26(20)15-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,24,28)
• InChIKey: GWKYVNGXZDGCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8220962
• LogD (pH = 7.4): 2.3216596
• Log P: 2.337046
• 摩尔折射率: 108.1048 cm^3
• 极化性: 40.04292 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6