N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 476658
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C21H22N6O/c1-15-18(12-26(3)23-15)11-25(2)21(28)20-14-27(24-22-20)13-17-9-6-8-16-7-4-5-10-19(16)17/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: OGVWADNBBGGFPD-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-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7010202
• LogD (pH = 7.4): 2.7017171
• Log P: 2.701726
• 摩尔折射率: 130.9885 cm^3
• 极化性: 41.56084 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.86
• LOG S: -4.69
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5