2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide

• ChemBase编号: 502567
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N(C(C(=O)NC)(C)C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CNC(=O)C(N(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C)(C)C
• InChI: InChI=1S/C18H24N4O4/c1-18(2,17(24)19-3)22(4)16(23)13-10-12(20-21-13)11-26-15-9-7-6-8-14(15)25-5/h6-10H,11H2,1-5H3,(H,19,24)(H,20,21)
• InChIKey: UVHUMSLOAUFZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• IUPAC传统名: 2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.070338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1866386
• LogD (pH = 7.4): 1.185747
• Log P: 1.1866511
• 摩尔折射率: 97.6724 cm^3
• 极化性: 36.912907 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: -0.7
• LOG S: -2.54
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7