1-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 387073
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(=O)n(C2=CCN(C(=O)CSc3nc(n[nH]3)C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H18N6O2S/c1-11-18-16(21-20-11)26-10-15(24)22-8-6-12(7-9-22)23-14-5-3-2-4-13(14)19-17(23)25/h2-6H,7-10H2,1H3,(H,19,25)(H,18,20,21)
• InChIKey: ZKWKPIFVJFDAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 8.30868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4643023
• LogD (pH = 7.4): 1.4159393
• Log P: 1.4649704
• 摩尔折射率: 103.5806 cm^3
• 极化性: 37.29018 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4