N-methyl-4-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 654324
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H19N5OS/c1-3-5-15-16(24-20-19-15)17(23)21(2)12-13-6-8-14(9-7-13)22-11-4-10-18-22/h4,6-11H,3,5,12H2,1-2H3
• InChIKey: TZTFQMWYBFVSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-methyl-4-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: N-methyl-4-propyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 63.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0791242
• LogD (pH = 7.4): 3.079181
• Log P: 3.0791817
• 摩尔折射率: 95.8056 cm^3
• 极化性: 35.907883 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6