N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 779836
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(C(N(C(=O)CSc2n(ccn2)C)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CSc1nccn1C
• InChI: InChI=1S/C14H21N5OS/c1-9-13(10(2)17-16-9)11(3)19(5)12(20)8-21-14-15-6-7-18(14)4/h6-7,11H,8H2,1-5H3,(H,16,17)
• InChIKey: ZKTIJGCUTNSTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[(1-methylimidazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.01219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81229526
• LogD (pH = 7.4): 0.9715935
• Log P: 0.97414154
• 摩尔折射率: 86.4495 cm^3
• 极化性: 32.32677 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -3.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5