N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 866127
• 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(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C20H23N7O/c1-4-26-10-9-21-19(26)13-25(3)20(28)17-11-15(23-24-17)12-27-14(2)22-16-7-5-6-8-18(16)27/h5-11H,4,12-13H2,1-3H3,(H,23,24)
• InChIKey: YUUWUYNNNQSCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-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: 9.479188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31096035
• LogD (pH = 7.4): 1.4566981
• Log P: 1.4983994
• 摩尔折射率: 107.5229 cm^3
• 极化性: 41.100132 Å^3
• 极化表面积: 84.63 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.65
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5