3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 447995
• 分子式: C23H27F3N4O3
• 平均质量: 464.4806896
• 单一同位素质量: 464.2035254
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)OC(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H27F3N4O3/c1-2-9-30-20-8-5-17(27-15-16-3-6-18(7-4-16)33-23(24,25)26)14-19(20)21(28-30)22(31)29-10-12-32-13-11-29/h2-4,6-7,17,27H,1,5,8-15H2
• InChIKey: INXABJXRCFOCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-[4-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7714252
• LogD (pH = 7.4): 2.0173073
• Log P: 3.9086106
• 摩尔折射率: 124.9966 cm^3
• 极化性: 43.837193 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.2
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7