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

• ChemBase编号: 553217
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H15N5O2S/c1-2-13-19-20-14(23-13)8-16-15(22)11-7-10(17-18-11)9-5-3-4-6-12(9)21/h3-7,21H,2,8H2,1H3,(H,16,22)(H,17,18)
• InChIKey: VMEVXVCVICNPTK-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-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8135195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3973244
• LogD (pH = 7.4): 1.3812605
• Log P: 1.3975439
• 摩尔折射率: 88.6815 cm^3
• 极化性: 33.51043 Å^3
• 极化表面积: 103.79 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: 3
• Log P: -0.22
• LOG S: -2.14
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5