N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 778565
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-13-10-14(2)23(19(26)22-13)9-8-20-18(25)15-11-21-24(12-15)16-6-4-5-7-17(16)27-3/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)
• InChIKey: RWJICVGCNLBANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83959657
• LogD (pH = 7.4): 0.83960134
• Log P: 0.83960193
• 摩尔折射率: 103.1601 cm^3
• 极化性: 38.47824 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.91
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6