1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 443297
• 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(C(=O)Cn1nc(nc1C)C)C2C1CCCCC1
• Canonical SMILES: Cc1nn(c(n1)C)CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H29N5O/c1-15-24-16(2)28(26-15)14-21(29)27-13-12-19-18-10-6-7-11-20(18)25-22(19)23(27)17-8-4-3-5-9-17/h6-7,10-11,17,23,25H,3-5,8-9,12-14H2,1-2H3
• InChIKey: YWVQUCUCADMBAB-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}-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• 别名: 1-cyclohexyl-2-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4232395
• LogD (pH = 7.4): 3.4240317
• Log P: 3.4240417
• 摩尔折射率: 125.2022 cm^3
• 极化性: 44.58225 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.0
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3