N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 464546
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-12-9-17(24)21-16(20-12)7-8-19-18(25)15-10-13(22-23-15)11-26-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11H2,1H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: JYJCNPDSEOLHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.874394
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8555481
• LogD (pH = 7.4): 0.84219474
• Log P: 0.85573
• 摩尔折射率: 97.6109 cm^3
• 极化性: 35.983772 Å^3
• 极化表面积: 108.47 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: 3
• Log P: -0.09
• LOG S: -3.01
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 7