3-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 352811
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C14H21N5OS/c1-4-7-19-10-12(11(2)17-19)13(20)15-6-9-21-14-16-5-8-18(14)3/h5,8,10H,4,6-7,9H2,1-3H3,(H,15,20)
• InChIKey: BLIYSYBJSPBLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.486233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2680554
• LogD (pH = 7.4): 1.4429429
• Log P: 1.4458314
• 摩尔折射率: 97.1765 cm^3
• 极化性: 32.121338 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7