N-[2-(phenylsulfanyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 596612
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1[nH]c2c(c1CCC(=O)NCCSc1ccccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCSc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c22-18(19-12-13-23-14-6-2-1-3-7-14)11-10-17-15-8-4-5-9-16(15)20-21-17/h1-3,6-7H,4-5,8-13H2,(H,19,22)(H,20,21)
• InChIKey: VROQQKOFIYDLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(phenylsulfanyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-(phenylsulfanyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[2-(phenylthio)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.251643
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0368025
• LogD (pH = 7.4): 3.0369942
• Log P: 3.0369966
• 摩尔折射率: 96.5139 cm^3
• 极化性: 36.66887 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7