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

• ChemBase编号: 314468
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C13H19N5OS/c1-10(2)18-9-11(8-16-18)12(19)14-5-7-20-13-15-4-6-17(13)3/h4,6,8-10H,5,7H2,1-3H3,(H,14,19)
• InChIKey: FGLFGBCXHBIMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0308614
• LogD (pH = 7.4): 1.2056268
• Log P: 1.2085139
• 摩尔折射率: 92.4798 cm^3
• 极化性: 30.36398 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.28
• LOG S: -2.43
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6