N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 453492
• 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(Cc1c(C)cccc1)CCO)CCCC2
• Canonical SMILES: OCCN(C(=O)CCc1n[nH]c2c1CCCC2)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-15-6-2-3-7-16(15)14-23(12-13-24)20(25)11-10-19-17-8-4-5-9-18(17)21-22-19/h2-3,6-7,24H,4-5,8-14H2,1H3,(H,21,22)
• InChIKey: NKVNZLQQNYFCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.225886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6380184
• LogD (pH = 7.4): 2.63821
• Log P: 2.6382127
• 摩尔折射率: 100.3056 cm^3
• 极化性: 37.847076 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: 3.32
• LOG S: -4.53
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7