2-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 685236
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: Cc1nn(c(c1CN1CC(C1)c1nc2c([nH]1)cccc2)C)C(C)C
• InChI: InChI=1S/C19H25N5/c1-12(2)24-14(4)16(13(3)22-24)11-23-9-15(10-23)19-20-17-7-5-6-8-18(17)21-19/h5-8,12,15H,9-11H2,1-4H3,(H,20,21)
• InChIKey: VXFFHIMLUJMBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14077893
• LogD (pH = 7.4): 1.9918185
• Log P: 2.5485198
• 摩尔折射率: 108.0501 cm^3
• 极化性: 38.123432 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.75
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4