3-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 758692
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O3/c22-14-11(8-18-16(24)20-14)6-7-17-15(23)12-9-19-21-13(12)10-4-2-1-3-5-10/h8-10H,1-7H2,(H,17,23)(H,19,21)(H2,18,20,22,24)
• InChIKey: WKGJNSBWIPSANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.845095
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.6632144
• LogD (pH = 7.4): 0.6618027
• Log P: 0.66334516
• 摩尔折射率: 88.109 cm^3
• 极化性: 32.802486 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 5