N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 723619
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1[nH]c2c(c1CCC(=O)N(CCC(c1ccccc1)O)C)CCCC2
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N3O2/c1-23(14-13-19(24)15-7-3-2-4-8-15)20(25)12-11-18-16-9-5-6-10-17(16)21-22-18/h2-4,7-8,19,24H,5-6,9-14H2,1H3,(H,21,22)
• InChIKey: RXUBVBGYIQRHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.404935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2443237
• LogD (pH = 7.4): 2.2445154
• Log P: 2.244518
• 摩尔折射率: 99.8 cm^3
• 极化性: 37.921963 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7