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

• ChemBase编号: 659003
• 分子式: C25H25FN6
• 平均质量: 428.5046032
• 单一同位素质量: 428.21247305
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H25FN6/c1-15(2)32-13-16(12-27-32)25-24-19(18-5-3-4-6-20(18)30-24)9-10-31(25)14-23-28-21-8-7-17(26)11-22(21)29-23/h3-8,11-13,15,25,30H,9-10,14H2,1-2H3,(H,28,29)
• InChIKey: GPCDNYPNQGVBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3H-1,3-benzodiazole
• 别名: 2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(1-isopropyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.079494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0112467
• LogD (pH = 7.4): 4.1825676
• Log P: 4.185377
• 摩尔折射率: 134.2944 cm^3
• 极化性: 49.036934 Å^3
• 极化表面积: 65.53 Å^2