1-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 858468
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12C(N(C(=O)CCn3ncnc3)CCc1c1c([nH]2)cccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1cncn1
• InChI: InChI=1S/C25H27N5O2/c1-16-17(2)22(32-3)9-8-18(16)25-24-20(19-6-4-5-7-21(19)28-24)10-13-30(25)23(31)11-12-29-15-26-14-27-29/h4-9,14-15,25,28H,10-13H2,1-3H3
• InChIKey: PHPGDCNRUDYLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[1-(4-methoxy-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-(4-methoxy-2,3-dimethylphenyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5062852
• LogD (pH = 7.4): 3.5065253
• Log P: 3.5065281
• 摩尔折射率: 136.2497 cm^3
• 极化性: 48.214645 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.75
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4