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

• ChemBase编号: 440352
• 分子式: C14H14FN7OS
• 平均质量: 347.3706632
• 单一同位素质量: 347.09645732
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H14FN7OS/c1-22-14(19-20-21-22)24-6-5-16-13(23)11-8-17-18-12(11)9-3-2-4-10(15)7-9/h2-4,7-8H,5-6H2,1H3,(H,16,23)(H,17,18)
• InChIKey: DEQWONLMDFABAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.691766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7614415
• LogD (pH = 7.4): 1.7592958
• Log P: 1.7614923
• 摩尔折射率: 102.7021 cm^3
• 极化性: 33.831604 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 1.35
• LOG S: -2.89
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6