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

• ChemBase编号: 722677
• 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)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C)C
• InChI: InChI=1S/C20H23N7O/c1-13-15(11-26(4)24-13)10-25(3)20(28)18-9-16(22-23-18)12-27-14(2)21-17-7-5-6-8-19(17)27/h5-9,11H,10,12H2,1-4H3,(H,22,23)
• InChIKey: IEAROVUOMTXGHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.491795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8685803
• LogD (pH = 7.4): 1.4974973
• Log P: 1.5224491
• 摩尔折射率: 119.0907 cm^3
• 极化性: 41.012722 Å^3
• 极化表面积: 84.63 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.23
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5