1-{1-cyclohexyl-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: 382090
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCCn1cncn1
• InChI: InChI=1S/C23H29N5O/c29-21(11-6-13-27-16-24-15-25-27)28-14-12-19-18-9-4-5-10-20(18)26-22(19)23(28)17-7-2-1-3-8-17/h4-5,9-10,15-17,23,26H,1-3,6-8,11-14H2
• InChIKey: JNAPZZNPXSRTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-cyclohexyl-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-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-cyclohexyl-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: 15.284562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3155828
• LogD (pH = 7.4): 3.315825
• Log P: 3.315828
• 摩尔折射率: 125.5915 cm^3
• 极化性: 44.74384 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5