2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 631189
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H24FN5O2/c1-29-13-16(23(28-29)15-4-7-21-22(11-15)32-10-9-31-21)14-30-8-2-3-20(30)24-26-18-6-5-17(25)12-19(18)27-24/h4-7,11-13,20H,2-3,8-10,14H2,1H3,(H,26,27)
• InChIKey: RTIOIJGBDQALHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.949212
• LogD (pH = 7.4): 3.4843807
• Log P: 3.7330644
• 摩尔折射率: 129.5785 cm^3
• 极化性: 47.70984 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.72
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4