1-[(2-chlorophenyl)methyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 433889
• 分子式: C21H19ClN6O
• 平均质量: 406.86816
• 单一同位素质量: 406.13088694
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H19ClN6O/c1-27(13-17-11-19(24-23-17)15-7-3-2-4-8-15)21(29)20-14-28(26-25-20)12-16-9-5-6-10-18(16)22/h2-11,14H,12-13H2,1H3,(H,23,24)
• InChIKey: MHOUTCAUDUBGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7098973
• LogD (pH = 7.4): 3.7099128
• Log P: 3.7099462
• 摩尔折射率: 124.0271 cm^3
• 极化性: 43.34355 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6