5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 730734
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1cn(nc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H23N7O/c1-13(2)27-11-15(10-22-27)9-21-20(28)18-8-16(24-25-18)12-26-14(3)23-17-6-4-5-7-19(17)26/h4-8,10-11,13H,9,12H2,1-3H3,(H,21,28)(H,24,25)
• InChIKey: SMRLDUKAEAYJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.598953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2875079
• LogD (pH = 7.4): 1.8944554
• Log P: 1.9407859
• 摩尔折射率: 118.7699 cm^3
• 极化性: 41.09254 Å^3
• 极化表面积: 93.42 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: 2
• Log P: 0.89
• LOG S: -2.71
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6