3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one

• ChemBase编号: 500992
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(CC1)c1cc(OC)ccc1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-13(2)19-20-16(12)7-8-18(22)21-10-9-17(21)14-5-4-6-15(11-14)23-3/h4-6,11,17H,7-10H2,1-3H3,(H,19,20)
• InChIKey: HIBMDXQHZXLAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• 别名: 3-{3-[2-(3-methoxyphenyl)azetidin-1-yl]-3-oxopropyl}-4,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1018198
• LogD (pH = 7.4): 2.1020555
• Log P: 2.1020586
• 摩尔折射率: 90.6791 cm^3
• 极化性: 34.298523 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5