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

• ChemBase编号: 315973
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)C
• InChI: InChI=1S/C21H30N4O2/c1-22-21(26)20-18-15-17(24(2)13-14-27-3)9-10-19(18)25(23-20)12-11-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,26)
• InChIKey: IOPGFKZVVSROGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethyl)(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2-methoxyethyl)(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-methoxyethyl)(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: 14.186195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5748027
• LogD (pH = 7.4): 1.1603421
• Log P: 2.3658073
• 摩尔折射率: 119.8856 cm^3
• 极化性: 41.003944 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.39
• LOG S: -4.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7