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

• ChemBase编号: 539964
• 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)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29F3N4O2/c1-2-10-30-20-9-8-17(14-19(20)21(28-30)22(31)29-11-3-4-12-29)27-15-16-6-5-7-18(13-16)32-23(24,25)26/h5-7,13,17,27H,2-4,8-12,14-15H2,1H3
• InChIKey: PEEAWSCJCKWFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-propyl-3-(1-pyrrolidinylcarbonyl)-N-[3-(trifluoromethoxy)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): 1.5570068
• LogD (pH = 7.4): 2.844914
• Log P: 4.6809893
• 摩尔折射率: 123.573 cm^3
• 极化性: 43.265495 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: 3.39
• LOG S: -6.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5