1-(3-chloro-4-methoxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 358346
• 分子式: C18H21ClN4O4
• 平均质量: 392.83674
• 单一同位素质量: 392.12513285
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c(c1)COC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CN(C(=O)C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H21ClN4O4/c1-26-10-13-6-12(21-22-13)8-20-18(25)11-5-17(24)23(9-11)14-3-4-16(27-2)15(19)7-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: PFNXTNUIRNZAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44965243
• LogD (pH = 7.4): 0.44967157
• Log P: 0.4496909
• 摩尔折射率: 100.2274 cm^3
• 极化性: 38.335846 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.44
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7