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

• ChemBase编号: 692773
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: n1(ncc(c1)C(=O)NCCSc1n(nnn1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7O2S/c1-21-15(18-19-20-21)25-8-7-16-14(23)11-9-17-22(10-11)12-5-3-4-6-13(12)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,16,23)
• InChIKey: XMJNOBHMHRHFKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2096727
• LogD (pH = 7.4): 1.2096773
• Log P: 1.2096779
• 摩尔折射率: 108.859 cm^3
• 极化性: 35.996033 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7