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

• ChemBase编号: 821138
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CCc2n[nH]c3c2CCCC3)C)cc1)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)S(=O)(=O)C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H25N3O3S/c1-13(14-7-9-15(10-8-14)26(2,24)25)20-19(23)12-11-18-16-5-3-4-6-17(16)21-22-18/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: DHSZZUUAINEUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.758072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8479066
• LogD (pH = 7.4): 1.8480983
• Log P: 1.8481008
• 摩尔折射率: 102.4978 cm^3
• 极化性: 39.61442 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6