1-methyl-2-(2-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 639057
• 分子式: C27H30N6
• 平均质量: 438.5673
• 单一同位素质量: 438.25319499
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2n[nH]c(c2)CC(C)C)nc2c(n1C)cccc2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)C
• InChI: InChI=1S/C27H30N6/c1-17(2)14-18-15-19(31-30-18)16-33-13-12-21-20-8-4-5-9-22(20)28-25(21)26(33)27-29-23-10-6-7-11-24(23)32(27)3/h4-11,15,17,26,28H,12-14,16H2,1-3H3,(H,30,31)
• InChIKey: IMERAKHUVBOUDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.981216
• LogD (pH = 7.4): 5.055584
• Log P: 5.056625
• 摩尔折射率: 132.9675 cm^3
• 极化性: 53.07325 Å^3
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.76
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 4