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

• ChemBase编号: 640548
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCOC)C(=O)NC
• Canonical SMILES: COCCNC1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC
• InChI: InChI=1S/C20H28N4O2/c1-21-20(25)19-17-14-16(22-11-13-26-2)8-9-18(17)24(23-19)12-10-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3,(H,21,25)
• InChIKey: JOAZUQCXRKGPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0954127
• LogD (pH = 7.4): 0.3050514
• Log P: 1.9827594
• 摩尔折射率: 114.5909 cm^3
• 极化性: 39.16331 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.11
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7