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

• ChemBase编号: 780198
• 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(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H21ClN6O/c1-12-16(13(2)21-20-12)8-9-24(3)18(26)17-11-25(23-22-17)10-14-4-6-15(19)7-5-14/h4-7,11H,8-10H2,1-3H3,(H,20,21)
• InChIKey: TYSWQRIJNGXNDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.71

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6774476
• LogD (pH = 7.4): 2.6807976
• Log P: 2.6808405
• 摩尔折射率: 114.0318 cm^3
• 极化性: 37.81074 Å^3
• 极化表面积: 79.7 Å^2