2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 475766
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-20(15(3)24)14(2)23(21-13)12-19(25)22-10-6-9-18(22)16-7-5-8-17(11-16)26-4/h5,7-8,11,18H,6,9-10,12H2,1-4H3
• InChIKey: HNXKMWBOYWUAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4399216
• LogD (pH = 7.4): 1.4404376
• Log P: 1.4404441
• 摩尔折射率: 111.0926 cm^3
• 极化性: 38.047436 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5