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

• ChemBase编号: 765465
• 分子式: C25H26N6
• 平均质量: 410.51414
• 单一同位素质量: 410.22189486
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2CCCn2nccc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N6/c1-29-22-11-5-4-10-21(22)28-25(29)24-23-19(18-8-2-3-9-20(18)27-23)12-17-30(24)14-7-16-31-15-6-13-26-31/h2-6,8-11,13,15,24,27H,7,12,14,16-17H2,1H3
• InChIKey: VLMARCQYMVWVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1739755
• LogD (pH = 7.4): 3.765879
• Log P: 3.782365
• 摩尔折射率: 134.2242 cm^3
• 极化性: 49.381573 Å^3
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.04
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 5