N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 586723
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccc(cc1)Cl)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H18ClN5O3/c1-11-8-21-24(10-12-3-5-14(19)6-4-12)16(11)22-15(25)7-13-9-20-18(27)23(2)17(13)26/h3-6,8-9H,7,10H2,1-2H3,(H,20,27)(H,22,25)
• InChIKey: VXRJIBVRFKJAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.536586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6815903
• LogD (pH = 7.4): 1.6813403
• Log P: 1.6816546
• 摩尔折射率: 112.3821 cm^3
• 极化性: 37.750534 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.97
• LOG S: -2.85
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5