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

• ChemBase编号: 442340
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C12H15N5OS/c1-2-10-16-17-11(19-10)6-13-12(18)9-5-8(14-15-9)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,13,18)(H,14,15)
• InChIKey: KGJNALCEJCDGTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.709623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57907987
• LogD (pH = 7.4): 0.57712704
• Log P: 0.5791999
• 摩尔折射率: 73.9271 cm^3
• 极化性: 26.742743 Å^3
• 极化表面积: 83.56 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: 1.21
• LOG S: -2.26
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5