2-{2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 757985
• 分子式: C26H28N6
• 平均质量: 424.54072
• 单一同位素质量: 424.23754493
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2c(nn(c2)CC)C)nc2c(n1C)cccc2
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H28N6/c1-4-32-16-18(17(2)29-32)15-31-14-13-20-19-9-5-6-10-21(19)27-24(20)25(31)26-28-22-11-7-8-12-23(22)30(26)3/h5-12,16,25,27H,4,13-15H2,1-3H3
• InChIKey: CGGRLWOFOVQALN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9573715
• LogD (pH = 7.4): 4.1306024
• Log P: 4.1333356
• 摩尔折射率: 139.2225 cm^3
• 极化性: 51.139988 Å^3
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.207998

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.38
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 3