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

• ChemBase编号: 478432
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22N6O/c1-26(14-17-13-23-27(2)15-17)22(29)20-16-28(25-24-20)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13,15-16,21H,14H2,1-2H3
• InChIKey: RUHBXGGOHYFOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 3.3650389
• LogD (pH = 7.4): 3.3651183
• Log P: 3.3651192
• 摩尔折射率: 134.2296 cm^3
• 极化性: 41.885914 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6