3-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 369877
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C12H15N5OS2/c1-7-14-17-12(20-7)19-5-4-13-11(18)10-6-9(15-16-10)8-2-3-8/h6,8H,2-5H2,1H3,(H,13,18)(H,15,16)
• InChIKey: PFDGELKSAKDGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93540585
• LogD (pH = 7.4): 0.93348545
• Log P: 0.9355271
• 摩尔折射率: 81.885 cm^3
• 极化性: 29.824608 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.46
• LOG S: -2.7
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6