methyl 3-{[3-(methylcarbamoyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase编号: 795563
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCC(=O)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCC(=O)OC)CC2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-22-21(27)20-17-14-16(23-12-10-19(26)28-2)8-9-18(17)25(24-20)13-11-15-6-4-3-5-7-15/h3-7,16,23H,8-14H2,1-2H3,(H,22,27)
• InChIKey: CIOJITJDWPYZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(methylcarbamoyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: methyl 3-{[3-(methylcarbamoyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: methyl N-[3-[(methylamino)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-beta-alaninate

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): -1.1708021
• LogD (pH = 7.4): 0.2617137
• Log P: 1.8906249
• 摩尔折射率: 119.1005 cm^3
• 极化性: 41.08936 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.28
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8