N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 530515
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: s1c(NC(=O)N2CC=C(CC2)c2ccccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCC(=CC1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4OS/c1-3-7-14(2)17-21-22-18(25-17)20-19(24)23-12-10-16(11-13-23)15-8-5-4-6-9-15/h4-6,8-10,14H,3,7,11-13H2,1-2H3,(H,20,22,24)
• InChIKey: PETKWXVGYJUCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-phenyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.286869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.200026
• LogD (pH = 7.4): 4.1994987
• Log P: 4.2000337
• 摩尔折射率: 104.5213 cm^3
• 极化性: 38.460308 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5