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

• ChemBase编号: 673347
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)Cc1snnc1C
• InChI: InChI=1S/C15H16N6OS/c1-9-11(23-20-17-9)8-21(2)15(22)13-12(14(16)19-18-13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H3,16,18,19)
• InChIKey: KLHQIHDISMSQCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4458375
• LogD (pH = 7.4): 1.4458768
• Log P: 1.4458833
• 摩尔折射率: 90.6213 cm^3
• 极化性: 34.03726 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.0
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4