1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 702030
• 分子式: C25H21ClFN3O
• 平均质量: 433.9051432
• 单一同位素质量: 433.13571821
• SMILES: c12C(N(C(=O)CCc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1)CCc1ccccn1
• InChI: InChI=1S/C25H21ClFN3O/c26-19-8-5-9-20(27)23(19)25-24-18(17-7-1-2-10-21(17)29-24)13-15-30(25)22(31)12-11-16-6-3-4-14-28-16/h1-10,14,25,29H,11-13,15H2
• InChIKey: ZFICPOAHLCOIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6201677
• LogD (pH = 7.4): 4.6657124
• Log P: 4.6663275
• 摩尔折射率: 119.1917 cm^3
• 极化性: 46.856373 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.65
• LOG S: -6.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4