N-[2-(benzylsulfanyl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 760958
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCSCc1ccccc1
• InChI: InChI=1S/C18H25N5OS/c24-18(20-9-10-25-14-15-5-2-1-3-6-15)17-13-23(22-21-17)12-16-7-4-8-19-11-16/h1-3,5-6,13,16,19H,4,7-12,14H2,(H,20,24)
• InChIKey: DRRJIXQFFBGRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.738678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1916238
• LogD (pH = 7.4): -0.7198937
• Log P: 1.8898901
• 摩尔折射率: 113.5848 cm^3
• 极化性: 39.05152 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8