N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 340746
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H34N4O2/c1-17(2)16-29-23-8-7-20(26-21-13-18-5-3-4-6-19(18)14-21)15-22(23)24(27-29)25(30)28-9-11-31-12-10-28/h3-6,17,20-21,26H,7-16H2,1-2H3
• InChIKey: MHVVEVPIBLFYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17061177
• LogD (pH = 7.4): 1.0060116
• Log P: 3.3788693
• 摩尔折射率: 134.2426 cm^3
• 极化性: 46.83405 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4