4-({1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 731974
• 分子式: C23H30N4
• 平均质量: 362.5111
• 单一同位素质量: 362.24704698
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H30N4/c1-16-18(14-24-26(16)2)15-27-13-12-20-19-10-6-7-11-21(19)25-22(20)23(27)17-8-4-3-5-9-17/h6-7,10-11,14,17,23,25H,3-5,8-9,12-13,15H2,1-2H3
• InChIKey: IUXHWXRWZOTHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-({1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,5-dimethylpyrazole
• 别名: 1-cyclohexyl-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.368767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3617094
• LogD (pH = 7.4): 4.0534525
• Log P: 4.499239
• 摩尔折射率: 122.9552 cm^3
• 极化性: 43.921734 Å^3
• 极化表面积: 36.85 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: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.66
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3