3-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 498683
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCc1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H32N4O2/c1-2-13-28-22-11-10-20(25-12-6-9-19-7-4-3-5-8-19)18-21(22)23(26-28)24(29)27-14-16-30-17-15-27/h2-5,7-8,20,25H,1,6,9-18H2
• InChIKey: XRLGVMUHRREZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-(3-phenylpropyl)-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): -0.0037249639
• LogD (pH = 7.4): 0.7604344
• Log P: 3.210729
• 摩尔折射率: 131.2823 cm^3
• 极化性: 45.639637 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8