N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 580333
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: n1(c(c(cn1)C)NC(=O)CSc1sc(nn1)C)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CSc1nnc(s1)C
• InChI: InChI=1S/C14H19N5OS2/c1-8-6-15-19(9(2)11-4-5-11)13(8)16-12(20)7-21-14-18-17-10(3)22-14/h6,9,11H,4-5,7H2,1-3H3,(H,16,20)
• InChIKey: DDXOFLSYGLDRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.738583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0124362
• LogD (pH = 7.4): 2.0124989
• Log P: 2.0124998
• 摩尔折射率: 102.1303 cm^3
• 极化性: 33.599216 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6