5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 702843
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NC(c1nncn1C)C
• InChI: InChI=1S/C19H22N8O/c1-11-5-15-17(6-12(11)2)27(9-20-15)8-14-7-16(24-23-14)19(28)22-13(3)18-25-21-10-26(18)4/h5-7,9-10,13H,8H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: XXYNZZLIRYBRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.577897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8424884
• LogD (pH = 7.4): 1.380396
• Log P: 1.4300059
• 摩尔折射率: 108.2294 cm^3
• 极化性: 40.15074 Å^3
• 极化表面积: 106.31 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: 0.03
• LOG S: -3.29
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 5