N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 853475
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H21N3O2S/c20-9-12(7-11-5-6-22-10-11)8-17-16(21)15-13-3-1-2-4-14(13)18-19-15/h5-6,10,12,20H,1-4,7-9H2,(H,17,21)(H,18,19)
• InChIKey: UCNIAKWHUCDPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059128
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.161936
• LogD (pH = 7.4): 2.1619391
• Log P: 2.1619403
• 摩尔折射率: 88.2381 cm^3
• 极化性: 32.72775 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6