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

• ChemBase编号: 413577
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H21ClN6O/c17-14-3-1-2-13(10-14)11-19-16(24)15-12-23(21-20-15)9-8-22-6-4-18-5-7-22/h1-3,10,12,18H,4-9,11H2,(H,19,24)
• InChIKey: RTGCLECJRKJHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8550242
• LogD (pH = 7.4): -0.5325146
• Log P: 1.2916306
• 摩尔折射率: 105.1134 cm^3
• 极化性: 35.72539 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 0.85
• LOG S: -2.47
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6