N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 730347
• 分子式: C14H18ClN5O3
• 平均质量: 339.77742
• 单一同位素质量: 339.10981714
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCn1nc(c(c1C)Cl)C)C
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H18ClN5O3/c1-8-12(15)9(2)20(17-8)6-5-16-13(22)10-7-11(21)19(4)14(23)18(10)3/h7H,5-6H2,1-4H3,(H,16,22)
• InChIKey: YJVAVHHEWNHBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1743765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19955525
• LogD (pH = 7.4): -0.1990286
• Log P: -0.19902182
• 摩尔折射率: 97.3253 cm^3
• 极化性: 31.953741 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.82
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4