ethyl 3-{[3-(dimethylcarbamoyl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase编号: 366421
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCC(=O)OCC)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C19H32N4O3/c1-6-26-17(24)9-10-20-14-7-8-16-15(11-14)18(19(25)22(4)5)21-23(16)12-13(2)3/h13-14,20H,6-12H2,1-5H3
• InChIKey: KHHCKJPELPKQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(dimethylcarbamoyl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[3-(dimethylcarbamoyl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: ethyl N-{3-[(dimethylamino)carbonyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-indazol-5-yl}-beta-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3590009
• LogD (pH = 7.4): 0.073782004
• Log P: 1.7022778
• 摩尔折射率: 113.1224 cm^3
• 极化性: 38.949486 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.06
• LOG S: -4.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6