N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463507
• 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)NCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C18H25N5OS/c1-14-4-6-16(7-5-14)25-10-9-20-18(24)17-13-23(22-21-17)12-15-3-2-8-19-11-15/h4-7,13,15,19H,2-3,8-12H2,1H3,(H,20,24)
• InChIKey: CWYKNZYXCOIZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-methylphenyl)thio]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.738527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9210141
• LogD (pH = 7.4): -0.44928363
• Log P: 2.1604784
• 摩尔折射率: 113.8894 cm^3
• 极化性: 38.95701 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.22
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7