3-({1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase编号: 526395
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1n[nH]cc1
• Canonical SMILES: C1CCC(CC1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C21H26N4/c1-2-6-15(7-3-1)21-20-18(17-8-4-5-9-19(17)23-20)11-13-25(21)14-16-10-12-22-24-16/h4-5,8-10,12,15,21,23H,1-3,6-7,11,13-14H2,(H,22,24)
• InChIKey: MHCQYPTVLOPKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3-({1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• 别名: 1-cyclohexyl-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.187842
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1075716
• LogD (pH = 7.4): 4.190821
• Log P: 4.2574735
• 摩尔折射率: 102.0673 cm^3
• 极化性: 40.395752 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 4.67
• LOG S: -4.17
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3