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

• ChemBase编号: 749390
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1[nH]c2c(c1CCC(=O)NC(Cc1cscc1)C)CCCC2
• Canonical SMILES: CC(Cc1cscc1)NC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H23N3OS/c1-12(10-13-8-9-22-11-13)18-17(21)7-6-16-14-4-2-3-5-15(14)19-20-16/h8-9,11-12H,2-7,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: CYJDWEDWBUZRQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0767012
• LogD (pH = 7.4): 3.0768929
• Log P: 3.0768952
• 摩尔折射率: 90.355 cm^3
• 极化性: 34.12007 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: 3.06
• LOG S: -4.13
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6