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

• ChemBase编号: 639228
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H19ClN6O/c1-24(10-15-8-16(21-20-15)13-4-5-13)18(26)17-11-25(23-22-17)9-12-2-6-14(19)7-3-12/h2-3,6-8,11,13H,4-5,9-10H2,1H3,(H,20,21)
• InChIKey: BMQRSWSHWITHLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.765929
• LogD (pH = 7.4): 2.7660487
• Log P: 2.76605
• 摩尔折射率: 111.3565 cm^3
• 极化性: 37.16918 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6