N-[2-(pyridin-2-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 717485
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCSc1ccccn1
• InChI: InChI=1S/C15H18N4OS/c20-15(14-11-5-1-2-6-12(11)18-19-14)17-9-10-21-13-7-3-4-8-16-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,17,20)(H,18,19)
• InChIKey: KAUANQQGHOHQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(pyridin-2-ylthio)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.058755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4974067
• LogD (pH = 7.4): 2.500936
• Log P: 2.500982
• 摩尔折射率: 86.0699 cm^3
• 极化性: 31.907162 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5