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

• ChemBase编号: 834370
• 分子式: C11H17N7OS
• 平均质量: 295.36398
• 单一同位素质量: 295.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C11H17N7OS/c1-8(2)18-7-9(6-13-18)10(19)12-4-5-20-11-14-15-16-17(11)3/h6-8H,4-5H2,1-3H3,(H,12,19)
• InChIKey: KTLOUYMKUWRQFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48276144
• LogD (pH = 7.4): 0.48277315
• Log P: 0.4827737
• 摩尔折射率: 102.1049 cm^3
• 极化性: 28.69829 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.74
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6