3-(1-methyl-1H-pyrazol-5-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 520356
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(c2c(C)cccc2)CCC1)C(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CCc1ccnn1C
• InChI: InChI=1S/C18H23N3O/c1-14-6-3-4-7-16(14)17-8-5-13-21(17)18(22)10-9-15-11-12-19-20(15)2/h3-4,6-7,11-12,17H,5,8-10,13H2,1-2H3
• InChIKey: WDBXNFRJCOHUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 1-methyl-5-{3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5912657
• LogD (pH = 7.4): 2.5913835
• Log P: 2.5913851
• 摩尔折射率: 99.3821 cm^3
• 极化性: 33.622845 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4