1-(cyclohexylmethyl)-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: 626124
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nnn(c1)CC1CCCCC1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C24H31N5O/c1-16(2)23-22-19(18-10-6-7-11-20(18)25-22)12-13-29(23)24(30)21-15-28(27-26-21)14-17-8-4-3-5-9-17/h6-7,10-11,15-17,23,25H,3-5,8-9,12-14H2,1-2H3
• InChIKey: FIQJPTCHNSZTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3-triazole
• 别名: 2-{[1-(cyclohexylmethyl)-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): 4.905551
• LogD (pH = 7.4): 4.905551
• Log P: 4.905551
• 摩尔折射率: 129.8638 cm^3
• 极化性: 46.301876 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3