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

• ChemBase编号: 768840
• 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)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H16N6OS/c1-3-12-18-19-13(22-12)8-15-14(21)10-7-9(16-17-10)11-5-4-6-20(11)2/h4-7H,3,8H2,1-2H3,(H,15,21)(H,16,17)
• InChIKey: ZRFLSWVORQZPKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.370288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9246006
• LogD (pH = 7.4): 0.92015827
• Log P: 0.9246705
• 摩尔折射率: 86.2336 cm^3
• 极化性: 32.363815 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5