3-(morpholine-4-carbonyl)-1-propyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 329548
• 分子式: C23H29F3N4O2
• 平均质量: 450.4971696
• 单一同位素质量: 450.22426085
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(cc1)C(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29F3N4O2/c1-2-9-30-20-8-7-18(27-15-16-3-5-17(6-4-16)23(24,25)26)14-19(20)21(28-30)22(31)29-10-12-32-13-11-29/h3-6,18,27H,2,7-15H2,1H3
• InChIKey: SMYCAGDTQDWXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-1-propyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-1-propyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(4-morpholinylcarbonyl)-1-propyl-N-[4-(trifluoromethyl)benzyl]-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): 0.36337414
• LogD (pH = 7.4): 1.5993527
• Log P: 3.503428
• 摩尔折射率: 128.0099 cm^3
• 极化性: 43.262787 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: 2.78
• LOG S: -5.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4