1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 541302
• 分子式: C26H27F3N4O2
• 平均质量: 484.5133896
• 单一同位素质量: 484.20861078
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(cc1)OC(F)(F)F)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H27F3N4O2/c1-32-23-11-8-20(30-15-17-6-9-21(10-7-17)35-26(27,28)29)14-22(23)24(31-32)25(34)33-13-12-18-4-2-3-5-19(18)16-33/h2-7,9-10,20,30H,8,11-16H2,1H3
• InChIKey: HGFIVSHETFSEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[4-(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): 2.0221953
• LogD (pH = 7.4): 3.265202
• Log P: 5.160223
• 摩尔折射率: 134.6816 cm^3
• 极化性: 47.276848 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5