3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide

• ChemBase编号: 629057
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: s1c(nnc1C(CCC)C)NC(=O)CCc1c(c(n[nH]1)C)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)CCc1[nH]nc(c1C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-5-6-9(2)14-19-20-15(22-14)16-13(21)8-7-12-10(3)11(4)17-18-12/h9H,5-8H2,1-4H3,(H,17,18)(H,16,20,21)
• InChIKey: IIJLGPCGPQBAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.440049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9166648
• LogD (pH = 7.4): 2.9175618
• Log P: 2.9179542
• 摩尔折射率: 91.2441 cm^3
• 极化性: 33.069874 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.19
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7