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

• ChemBase编号: 739774
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4/c1-25-14-16(13-23-25)15-26-12-11-19-18-9-5-6-10-20(18)24-21(19)22(26)17-7-3-2-4-8-17/h5-6,9-10,13-14,17,22,24H,2-4,7-8,11-12,15H2,1H3
• InChIKey: JSHNIHPGRAFNFK-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-methyl-1H-pyrazole
• IUPAC传统名: 4-({1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1-methylpyrazole
• 别名: 1-cyclohexyl-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.8

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.368767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3782797
• LogD (pH = 7.4): 3.9847102
• Log P: 4.299678
• 摩尔折射率: 117.8055 cm^3
• 极化性: 42.15723 Å^3
• 极化表面积: 36.85 Å^2