5-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 345284
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C14H21N5OS/c1-5-6-19-10(2)12(9-17-19)13(20)15-7-11-8-16-14(21-4)18(11)3/h8-9H,5-7H2,1-4H3,(H,15,20)
• InChIKey: XRAAJKFJFZMULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.742094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5216714
• LogD (pH = 7.4): 1.6150997
• Log P: 1.6164613
• 摩尔折射率: 97.9326 cm^3
• 极化性: 32.118965 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.89
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6