2-{2-[(5-chloro-1,3-dimethyl-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: 604426
• 分子式: C25H25ClN6
• 平均质量: 444.9592
• 单一同位素质量: 444.18292251
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2c(n(nc2C)C)Cl)nc2c(n1C)cccc2
• Canonical SMILES: Cn1nc(c(c1Cl)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)C
• InChI: InChI=1S/C25H25ClN6/c1-15-18(24(26)31(3)29-15)14-32-13-12-17-16-8-4-5-9-19(16)27-22(17)23(32)25-28-20-10-6-7-11-21(20)30(25)2/h4-11,23,27H,12-14H2,1-3H3
• InChIKey: WVZRINIQXINAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-chloro-1,3-dimethyl-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-[(5-chloro-1,3-dimethyl-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

• Acid pKa: 16.207998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0082216
• LogD (pH = 7.4): 4.094361
• Log P: 4.095583
• 摩尔折射率: 139.2798 cm^3
• 极化性: 51.140125 Å^3
• 极化表面积: 54.67 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.41
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 3