5-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 768645
• 分子式: C19H18N6O2S2
• 平均质量: 426.51522
• 单一同位素质量: 426.09326585
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(sc1)C)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H18N6O2S2/c1-12-23-13(11-29-12)8-21-18(26)14-9-22-25(16(14)10-27-2)19-20-6-5-15(24-19)17-4-3-7-28-17/h3-7,9,11H,8,10H2,1-2H3,(H,21,26)
• InChIKey: CLXSUWOXLGRJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.830077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.081465
• LogD (pH = 7.4): 2.0824466
• Log P: 2.0824604
• 摩尔折射率: 111.8433 cm^3
• 极化性: 42.800293 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.58
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6