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

• ChemBase编号: 748215
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(CC(C)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C22H27N5O3/c1-15(2)13-26(3)21(28)17-12-24-27(19(17)14-29-4)22-23-11-10-18(25-22)16-8-6-7-9-20(16)30-5/h6-12,15H,13-14H2,1-5H3
• InChIKey: FRQXDEDHLZQSII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0278163
• LogD (pH = 7.4): 3.027818
• Log P: 3.027818
• 摩尔折射率: 116.318 cm^3
• 极化性: 44.842865 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.7
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5