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

• ChemBase编号: 754128
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C12H16N6OS/c1-7-14-12(18-15-7)20-5-4-13-11(19)10-6-9(16-17-10)8-2-3-8/h6,8H,2-5H2,1H3,(H,13,19)(H,16,17)(H,14,15,18)
• InChIKey: AGMOMOOSYHTFNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.338963
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1402651
• LogD (pH = 7.4): 1.0948685
• Log P: 1.1409837
• 摩尔折射率: 79.599 cm^3
• 极化性: 28.800785 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.79
• LOG S: -2.87
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6