1-methyl-3-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 313499
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C16H18N6OS/c1-3-5-11-8-13(22(2)21-11)15(23)19-9-12-10-24-16(20-12)14-17-6-4-7-18-14/h4,6-8,10H,3,5,9H2,1-2H3,(H,19,23)
• InChIKey: RYTYNAXQDJLSHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7630366
• LogD (pH = 7.4): 1.7631273
• Log P: 1.7631286
• 摩尔折射率: 123.973 cm^3
• 极化性: 34.28867 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6