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

• ChemBase编号: 323589
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1snnc1C
• InChI: InChI=1S/C14H16N6OS/c1-9-13(22-18-15-9)8-20(3)14(21)11-7-10(16-17-11)12-5-4-6-19(12)2/h4-7H,8H2,1-3H3,(H,16,17)
• InChIKey: UYBJDYARQNKYSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.34613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3290088
• LogD (pH = 7.4): 1.3243119
• Log P: 1.3290807
• 摩尔折射率: 86.0781 cm^3
• 极化性: 32.374508 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.07
• LOG S: -2.42
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4