1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 783085
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c12C(N(C(=O)CCCn3ncnc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C24H24FN5O2/c1-32-16-8-9-19(20(25)13-16)24-23-18(17-5-2-3-6-21(17)28-23)10-12-30(24)22(31)7-4-11-29-15-26-14-27-29/h2-3,5-6,8-9,13-15,24,28H,4,7,10-12H2,1H3
• InChIKey: DSDAZGVCRYLSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9108033
• LogD (pH = 7.4): 2.9110456
• Log P: 2.9110487
• 摩尔折射率: 131.1387 cm^3
• 极化性: 46.17377 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.57
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5