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

• ChemBase编号: 531640
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-10-18-16(22-19-10)25-7-6-17-15(23)14-9-13(20-21-14)11-4-3-5-12(8-11)24-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: HWKTZVABOAWXNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.488266 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.316462
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0723665
• LogD (pH = 7.4): 2.0243654
• Log P: 2.073042
• 摩尔折射率: 98.8357 cm^3

Provided by Chembridge

• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.45