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

• ChemBase编号: 767026
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1CCCCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H38N4O2/c1-17(2)16-27-21-9-8-19(24-15-18-6-4-3-5-7-18)14-20(21)22(25-27)23(28)26-10-12-29-13-11-26/h17-19,24H,3-16H2,1-2H3
• InChIKey: XONSVNRBEACZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclohexylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclohexylmethyl)-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): 0.15713559
• LogD (pH = 7.4): 0.7921563
• Log P: 3.3803625
• 摩尔折射率: 127.6402 cm^3
• 极化性: 44.76443 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5