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

• ChemBase编号: 348553
• 分子式: C24H31F4N5O
• 平均质量: 481.5294528
• 单一同位素质量: 481.24647352
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(cc(C(F)(F)F)cc1)F)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1F)C(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H31F4N5O/c1-3-33-21-8-7-18(29-15-16-5-6-17(13-20(16)25)24(26,27)28)14-19(21)22(30-33)23(34)32-10-4-9-31(2)11-12-32/h5-6,13,18,29H,3-4,7-12,14-15H2,1-2H3
• InChIKey: QNFPYJFCESHGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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): -1.7851456
• LogD (pH = 7.4): 1.5497473
• Log P: 3.2491875
• 摩尔折射率: 135.5433 cm^3
• 极化性: 45.637707 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.28
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4