1-(3-chloro-4-methoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 561709
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(nc(c1)C)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C18H21ClN4O3/c1-11-6-14(22(2)21-11)9-20-18(25)12-7-17(24)23(10-12)13-4-5-16(26-3)15(19)8-13/h4-6,8,12H,7,9-10H2,1-3H3,(H,20,25)
• InChIKey: YUYJCIYPHJJVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.175964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7466406
• LogD (pH = 7.4): 0.74747777
• Log P: 0.7474885
• 摩尔折射率: 108.99 cm^3
• 极化性: 37.452503 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.66
• LOG S: -2.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5