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

• ChemBase编号: 568052
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(c1ccccc1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(c1ccccc1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H34N4O2/c1-2-32-26-14-13-23(19-24(26)27(30-32)28(33)31-15-17-34-18-16-31)29-20-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23,25,29H,2,13-20H2,1H3
• InChIKey: SJWCKZAVCCYPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylethyl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,2-diphenylethyl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,2-diphenylethyl)-1-ethyl-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): 0.67406815
• LogD (pH = 7.4): 1.4125787
• Log P: 3.8904953
• 摩尔折射率: 146.8338 cm^3
• 极化性: 51.71231 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: 2.72
• LOG S: -5.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6