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

• ChemBase编号: 532388
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC(CC)O
• InChI: InChI=1S/C19H23N5O3S/c1-4-13(25)9-20-18(26)14-10-22-24(15(14)11-27-3)19-21-8-12(2)17(23-19)16-6-5-7-28-16/h5-8,10,13,25H,4,9,11H2,1-3H3,(H,20,26)
• InChIKey: ICYUTJFMUQWSAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.001064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2570732
• LogD (pH = 7.4): 2.2570736
• Log P: 2.2570748
• 摩尔折射率: 108.3801 cm^3
• 极化性: 41.55795 Å^3
• 极化表面积: 102.16 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: 2
• Log P: 1.48
• LOG S: -4.98
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6