1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 829853
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(C2CN(C(=O)CCn3c(=O)[nH]c4c3cccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12-9-13(2)23(20-12)14-10-21(11-14)17(24)7-8-22-16-6-4-3-5-15(16)19-18(22)25/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,25)
• InChIKey: PVNYDHMOBJFOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9918742
• LogD (pH = 7.4): 0.99453354
• Log P: 0.9945689
• 摩尔折射率: 105.9451 cm^3
• 极化性: 35.239464 Å^3
• 极化表面积: 70.47 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: 1.26
• LOG S: -2.75
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4