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

• ChemBase编号: 777436
• 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)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCCSc1ccccc1
• InChI: InChI=1S/C18H25N5OS/c24-18(20-10-5-11-25-16-7-2-1-3-8-16)17-14-23(22-21-17)13-15-6-4-9-19-12-15/h1-3,7-8,14-15,19H,4-6,9-13H2,(H,20,24)
• InChIKey: BOQRCHLJYHGITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2185692
• LogD (pH = 7.4): -0.7468608
• Log P: 1.8643358
• 摩尔折射率: 113.5596 cm^3
• 极化性: 39.034462 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: 1.51
• LOG S: -3.11
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8