N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 626781
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1nc(sc1CNC(=O)c1cc(Cn2nccc2)ccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H17N5OS/c1-2-14-19-20-15(23-14)10-17-16(22)13-6-3-5-12(9-13)11-21-8-4-7-18-21/h3-9H,2,10-11H2,1H3,(H,17,22)
• InChIKey: WRPLBRXMZZLCBU-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.549905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5960563
• LogD (pH = 7.4): 1.59618
• Log P: 1.5961816
• 摩尔折射率: 101.8875 cm^3
• 极化性: 33.305016 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6