1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 678244
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: c12C(N(C(=O)CCc3c4c(n[nH]3)CCCC4)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C27H27FN4O/c28-21-10-4-1-8-19(21)27-26-18(17-7-2-5-11-22(17)29-26)15-16-32(27)25(33)14-13-24-20-9-3-6-12-23(20)30-31-24/h1-2,4-5,7-8,10-11,27,29H,3,6,9,12-16H2,(H,30,31)
• InChIKey: JKVOTMKYAYOVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 1-(2-fluorophenyl)-2-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.112584
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7996016
• LogD (pH = 7.4): 4.8004756
• Log P: 4.800487
• 摩尔折射率: 127.7449 cm^3
• 极化性: 49.173878 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -7.28
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4