5-[(2-hydroxyethyl)(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 670777
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(nn(c1CCC(C2)N(CCO)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)C
• InChI: InChI=1S/C20H28N4O2/c1-21-20(26)19-17-14-16(23(2)12-13-25)8-9-18(17)24(22-19)11-10-15-6-4-3-5-7-15/h3-7,16,25H,8-14H2,1-2H3,(H,21,26)
• InChIKey: SYXMCBONPZYCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-hydroxyethyl)(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2-hydroxyethyl)(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-hydroxyethyl)(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2673331
• LogD (pH = 7.4): 0.451825
• Log P: 1.7226807
• 摩尔折射率: 115.1344 cm^3
• 极化性: 39.091072 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.62
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7