5-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 661912
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C22H22N6O/c1-14(18-13-24-28(16(18)3)19-11-7-8-12-23-19)26-22(29)20-15(2)25-21(27-20)17-9-5-4-6-10-17/h4-14H,1-3H3,(H,25,27)(H,26,29)
• InChIKey: ZNPBXCDNSIDPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.606346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.336048
• LogD (pH = 7.4): 3.340045
• Log P: 3.342487
• 摩尔折射率: 123.5666 cm^3
• 极化性: 42.55857 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -7.43
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5