3-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 836160
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-15(24-20-17-10)9-21(2)16(22)14-8-13(18-19-14)11-5-4-6-12(7-11)23-3/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: UGFZIYUKQIMZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.329847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9477679
• LogD (pH = 7.4): 1.9428982
• Log P: 1.9478481
• 摩尔折射率: 93.0083 cm^3
• 极化性: 35.42285 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5