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

• ChemBase编号: 571413
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H20N6OS/c1-11-14(19-10-18-11)9-24-7-5-17-16(23)13-8-12(20-21-13)15-4-3-6-22(15)2/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)
• InChIKey: RFDJICNXZTZKRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377521
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.060400296
• LogD (pH = 7.4): 0.6646073
• Log P: 0.7184424
• 摩尔折射率: 97.2607 cm^3
• 极化性: 37.148342 Å^3
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.18
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 7