1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 693320
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H36N4O2/c1-2-30-23-11-10-21(18-22(23)24(28-30)25(31)29-14-16-32-17-15-29)27-19-26(12-6-7-13-26)20-8-4-3-5-9-20/h3-5,8-9,21,27H,2,6-7,10-19H2,1H3
• InChIKey: XHCZSESUUWJIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(4-morpholinylcarbonyl)-N-[(1-phenylcyclopentyl)methyl]-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): 0.34180495
• LogD (pH = 7.4): 1.0543706
• Log P: 3.5601034
• 摩尔折射率: 138.5367 cm^3
• 极化性: 48.75291 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: 2.84
• LOG S: -5.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5