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

• ChemBase编号: 716859
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1nncn1C
• InChI: InChI=1S/C18H20N8O/c1-12-20-14-6-4-5-7-16(14)26(12)9-13-8-15(22-21-13)18(27)24(2)10-17-23-19-11-25(17)3/h4-8,11H,9-10H2,1-3H3,(H,21,22)
• InChIKey: GYOGZEWZMCRZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4787445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47214982
• LogD (pH = 7.4): 0.15609139
• Log P: 0.18113974
• 摩尔折射率: 102.9905 cm^3
• 极化性: 38.390083 Å^3
• 极化表面积: 97.52 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: 1
• Log P: -0.81
• LOG S: -2.48
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5