1-[2-(piperazin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 635717
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H26N6OS/c25-18(20-11-14-13-26-17-4-2-1-3-15(14)17)16-12-24(22-21-16)10-9-23-7-5-19-6-8-23/h12-13,19H,1-11H2,(H,20,25)
• InChIKey: MWAPCSUFWFSQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.641175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0939299
• LogD (pH = 7.4): 0.22858737
• Log P: 2.0527215
• 摩尔折射率: 114.8347 cm^3
• 极化性: 38.98471 Å^3
• 极化表面积: 75.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 75.08 Å^2