N-[3-(phenylsulfanyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 493459
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCCSc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c21-17(16-14-9-4-5-10-15(14)19-20-16)18-11-6-12-22-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,18,21)(H,19,20)
• InChIKey: FXAGSCKPFNOCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(phenylsulfanyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(phenylsulfanyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[3-(phenylthio)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.062664
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.34006
• LogD (pH = 7.4): 3.340063
• Log P: 3.340064
• 摩尔折射率: 92.6247 cm^3
• 极化性: 34.620792 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.0
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6