1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 418121
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(F)(F)F)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(F)(F)F)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23F3N4O/c1-26-17-7-6-15(24-12-20(21,22)23)10-16(17)18(25-26)19(28)27-9-8-13-4-2-3-5-14(13)11-27/h2-5,15,24H,6-12H2,1H3
• InChIKey: WVBKXJUGTLDSGX-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-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-(2,2,2-trifluoroethyl)-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): 2.879958
• LogD (pH = 7.4): 2.9586332
• Log P: 2.9597344
• 摩尔折射率: 112.4488 cm^3
• 极化性: 37.061066 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3