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

• ChemBase编号: 515506
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-14(24-20-18-10)9-21(2)16(22)13-8-17-19-15(13)11-5-4-6-12(7-11)23-3/h4-8H,9H2,1-3H3,(H,17,19)
• InChIKey: RHXZRSAEWXGJDO-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-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.610666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0278192
• LogD (pH = 7.4): 2.0275815
• Log P: 2.027847
• 摩尔折射率: 93.1308 cm^3
• 极化性: 35.422604 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: 1.13
• LOG S: -2.67
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5