1-cyclohexyl-4-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 740420
• 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)c1nnn(c1)C1CCCCC1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C23H29N5O/c1-15(2)22-21-18(17-10-6-7-11-19(17)24-21)12-13-27(22)23(29)20-14-28(26-25-20)16-8-4-3-5-9-16/h6-7,10-11,14-16,22,24H,3-5,8-9,12-13H2,1-2H3
• InChIKey: PRCCXVZCMHLVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-cyclohexyl-4-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3-triazole
• 别名: 2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.590538
• LogD (pH = 7.4): 4.5905385
• Log P: 4.5905385
• 摩尔折射率: 125.133 cm^3
• 极化性: 44.457893 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: 4.33
• LOG S: -6.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2