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

• ChemBase编号: 444351
• 分子式: C24H32F3N5O
• 平均质量: 463.5389896
• 单一同位素质量: 463.25589533
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H32F3N5O/c1-3-32-21-9-8-19(28-16-17-6-4-7-18(14-17)24(25,26)27)15-20(21)22(29-32)23(33)31-11-5-10-30(2)12-13-31/h4,6-7,14,19,28H,3,5,8-13,15-16H2,1-2H3
• InChIKey: JKKIYKJEDUQJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1856332
• LogD (pH = 7.4): 0.7766777
• Log P: 3.1064854
• 摩尔折射率: 135.3269 cm^3
• 极化性: 45.876595 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.03
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4