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

• ChemBase编号: 678491
• 分子式: C14H21ClN8O
• 平均质量: 352.82254
• 单一同位素质量: 352.15268501
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H21ClN8O/c15-12-9-18-22(10-12)6-3-17-14(24)13-11-23(20-19-13)8-7-21-4-1-16-2-5-21/h9-11,16H,1-8H2,(H,17,24)
• InChIKey: QGDSAMYXAFRSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3499472
• LogD (pH = 7.4): -2.027422
• Log P: -0.20326151
• 摩尔折射率: 113.4932 cm^3
• 极化性: 34.482925 Å^3
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.54
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7