N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 663156
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H36N4O2/c1-2-12-27-21-9-8-19(24-11-10-18-6-4-3-5-7-18)17-20(21)22(25-27)23(28)26-13-15-29-16-14-26/h6,19,24H,2-5,7-17H2,1H3
• InChIKey: KEUQOTWVPLAVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(4-morpholinylcarbonyl)-1-propyl-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): -0.2318061
• LogD (pH = 7.4): 0.6038687
• Log P: 2.9764252
• 摩尔折射率: 128.6966 cm^3
• 极化性: 44.521988 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5