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

• ChemBase编号: 688427
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1nc(sc1CCNC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N5OS/c1-10-18-20-14(22-10)7-8-16-15(21)12-4-2-11(3-5-12)13-6-9-17-19-13/h2-6,9H,7-8H2,1H3,(H,16,21)(H,17,19)
• InChIKey: BKOODEIHRPHEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3174329
• LogD (pH = 7.4): 1.317583
• Log P: 1.317585
• 摩尔折射率: 86.8956 cm^3
• 极化性: 32.869843 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: 0.88
• LOG S: -2.24
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5