1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(3-methylbutyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 368838
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(c(cn1)C(=O)NCCC(C)C)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCC(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)9-11-22-20(27)17-13-24-26(15(17)3)21-23-12-10-18(25-21)16-7-5-6-8-19(16)28-4/h5-8,10,12-14H,9,11H2,1-4H3,(H,22,27)
• InChIKey: UVLZPJRHUQZEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(3-methylbutyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(3-methylbutyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-(3-methylbutyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.574531
• LogD (pH = 7.4): 3.57454
• Log P: 3.5745401
• 摩尔折射率: 109.8044 cm^3
• 极化性: 42.236404 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.73
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5