2-ethyl-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrimidine-5-carboxamide

• ChemBase编号: 761283
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H21N5O/c1-4-17-20-10-16(11-21-17)19(25)22-18-9-14(3)23-24(18)12-15-7-5-6-13(2)8-15/h5-11H,4,12H2,1-3H3,(H,22,25)
• InChIKey: ZDMGIQYGKJOOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.352305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0069551
• LogD (pH = 7.4): 3.0075018
• Log P: 3.0075135
• 摩尔折射率: 109.9091 cm^3
• 极化性: 36.446644 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: 2.84
• LOG S: -4.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5