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

• ChemBase编号: 535287
• 分子式: C21H34N4O4
• 平均质量: 406.51906
• 单一同位素质量: 406.25800559
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCC(=O)OCC)C(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H34N4O4/c1-4-29-19(26)7-8-22-16-5-6-18-17(13-16)20(23-25(18)14-15(2)3)21(27)24-9-11-28-12-10-24/h15-16,22H,4-14H2,1-3H3
• InChIKey: FFUGIJIENWZGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5774586
• LogD (pH = 7.4): -0.1445988
• Log P: 1.4837774
• 摩尔折射率: 122.1969 cm^3
• 极化性: 42.618378 Å^3
• 极化表面积: 85.69 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.77
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6