N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 675231
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N5OS/c1-21-10-8-18-16(21)23-11-9-17-15(22)13-4-2-12(3-5-13)14-6-7-19-20-14/h2-8,10H,9,11H2,1H3,(H,17,22)(H,19,20)
• InChIKey: QFOJPTZSTNQRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.376419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1667411
• LogD (pH = 7.4): 2.3416421
• Log P: 2.3445306
• 摩尔折射率: 92.8606 cm^3
• 极化性: 35.8327 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6