N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 436892
• 分子式: C23H28F4N4O
• 平均质量: 452.4882328
• 单一同位素质量: 452.21992442
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(cc(C(F)(F)F)cc1)F)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(cc1F)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28F4N4O/c1-2-9-31-20-8-7-17(13-18(20)21(29-31)22(32)30-10-3-4-11-30)28-14-15-5-6-16(12-19(15)24)23(25,26)27/h5-6,12,17,28H,2-4,7-11,13-14H2,1H3
• InChIKey: WJSXSBZOSQMAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3963841
• LogD (pH = 7.4): 3.0323951
• Log P: 4.2704277
• 摩尔折射率: 126.6928 cm^3
• 极化性: 42.289543 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4