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

• ChemBase编号: 535880
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-14(2)20-21-17(13)9-10-19(23)22-11-5-8-18(22)15-6-4-7-16(12-15)24-3/h4,6-7,12,18H,5,8-11H2,1-3H3,(H,20,21)
• InChIKey: ATGQFHUEUXJOBW-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)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-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): 2.6191823
• LogD (pH = 7.4): 2.6194184
• Log P: 2.6194212
• 摩尔折射率: 95.3237 cm^3
• 极化性: 36.1393 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: 2.89
• LOG S: -4.06
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5