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

• ChemBase编号: 834383
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C1CC1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c29-22(21-16-28(25-24-21)20-9-5-2-6-10-20)26(18-11-12-18)14-17-13-23-27(15-17)19-7-3-1-4-8-19/h1-10,13,15-16,18H,11-12,14H2
• InChIKey: DBRSQGOUZQJLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-phenyl-N-[(1-phenyl-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): 3.637856
• LogD (pH = 7.4): 3.637887
• Log P: 3.6378875
• 摩尔折射率: 111.462 cm^3
• 极化性: 42.678352 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: 2.06
• LOG S: -3.76
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6