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

• ChemBase编号: 501759
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21ClN6O/c1-13(2)25(11-15-8-20-23(3)9-15)18(26)17-12-24(22-21-17)10-14-4-6-16(19)7-5-14/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: QIKBEXQWPPULQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-isopropyl-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): 2.9582262
• LogD (pH = 7.4): 2.9583058
• Log P: 2.9583068
• 摩尔折射率: 123.919 cm^3
• 极化性: 37.884785 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.05
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5