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

• ChemBase编号: 769966
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7O2S/c1-22-15(19-20-21-22)25-7-6-16-14(23)12-9-17-18-13(12)10-4-3-5-11(8-10)24-2/h3-5,8-9H,6-7H2,1-2H3,(H,16,23)(H,17,18)
• InChIKey: WVVRRDKSMOSCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.757629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4610713
• LogD (pH = 7.4): 1.459231
• Log P: 1.461119
• 摩尔折射率: 108.9489 cm^3
• 极化性: 36.651043 Å^3
• 极化表面积: 110.61 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: 2
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 7