1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 532514
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2C(C(=O)NC)CCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H22N4O4/c1-19-17(23)14-6-5-9-22(14)18(24)13-10-12(20-21-13)11-26-16-8-4-3-7-15(16)25-2/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UFVLUISUBIFEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: 1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.069226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80286217
• LogD (pH = 7.4): 0.80196834
• Log P: 0.8028748
• 摩尔折射率: 95.7515 cm^3
• 极化性: 36.19674 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.82
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6