4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 420700
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(C2CN(C(=O)C3CN(C(=O)C3)Cc3ccncc3)C2)nc(cc1C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-7-14(2)24(21-13)17-11-23(12-17)19(26)16-8-18(25)22(10-16)9-15-3-5-20-6-4-15/h3-7,16-17H,8-12H2,1-2H3
• InChIKey: VSCWIZOUMQFIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49361554
• LogD (pH = 7.4): -0.38297015
• Log P: -0.3813165
• 摩尔折射率: 107.7466 cm^3
• 极化性: 36.909233 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.57
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4