N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 840504
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C20H22ClN5O/c1-12(2)18-22-10-17(14(4)24-18)20(27)25-19-13(3)9-23-26(19)11-15-5-7-16(21)8-6-15/h5-10,12H,11H2,1-4H3,(H,25,27)
• InChIKey: MNEZVUHOVWXVQE-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}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.875087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1082115
• LogD (pH = 7.4): 4.10836
• Log P: 4.108363
• 摩尔折射率: 119.2884 cm^3
• 极化性: 40.16491 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.96
• LOG S: -4.53
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5