1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 650385
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCOC(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H36N4O3/c1-15(2)14-25-19-6-5-17(22-7-10-28-16(3)4)13-18(19)20(23-25)21(26)24-8-11-27-12-9-24/h15-17,22H,5-14H2,1-4H3
• InChIKey: QXMOQKLIAZZJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(2-isopropoxyethyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0851207
• LogD (pH = 7.4): 0.3164884
• Log P: 1.9924867
• 摩尔折射率: 122.1061 cm^3
• 极化性: 42.516277 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.72
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6