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

• ChemBase编号: 538681
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(c(c(cn1)C(=O)NCCC(C)C)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCCC(C)C
• InChI: InChI=1S/C22H27N5O3/c1-15(2)9-11-23-21(28)17-13-25-27(19(17)14-29-3)22-24-12-10-18(26-22)16-7-5-6-8-20(16)30-4/h5-8,10,12-13,15H,9,11,14H2,1-4H3,(H,23,28)
• InChIKey: FALSYMQKLCHTTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1707551
• LogD (pH = 7.4): 3.1707559
• Log P: 3.1707568
• 摩尔折射率: 116.0993 cm^3
• 极化性: 44.842983 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.25
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6