N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 537552
• 分子式: C14H19ClN6OS
• 平均质量: 354.85826
• 单一同位素质量: 354.10295794
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H19ClN6OS/c15-13-2-1-11(23-13)9-17-14(22)12-10-21(19-18-12)8-7-20-5-3-16-4-6-20/h1-2,10,16H,3-9H2,(H,17,22)
• InChIKey: CNTCLRVNQZAVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.557127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7761331
• LogD (pH = 7.4): -0.45360044
• Log P: 1.3705081
• 摩尔折射率: 101.1632 cm^3
• 极化性: 34.50618 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: 0.57
• LOG S: -2.27
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6