N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 706800
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc2c1CC(C)CC2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H27N3O3/c1-3-26-16-6-4-5-15(12-16)13-23(9-10-24)20(25)19-17-11-14(2)7-8-18(17)21-22-19/h4-6,12,14,24H,3,7-11,13H2,1-2H3,(H,21,22)
• InChIKey: UUMCGTAGKBASCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.233351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3420198
• LogD (pH = 7.4): 2.342057
• Log P: 2.3421204
• 摩尔折射率: 102.2184 cm^3
• 极化性: 38.40055 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7