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

• ChemBase编号: 775880
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(=O)n(C2=CCN(Cc3nnn(c3)c3ccccc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=c1[nH]c2c(n1C1=CCN(CC1)Cc1nnn(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C21H20N6O/c28-21-22-19-8-4-5-9-20(19)27(21)18-10-12-25(13-11-18)14-16-15-26(24-23-16)17-6-2-1-3-7-17/h1-10,15H,11-14H2,(H,22,28)
• InChIKey: PGLBIPLRTRFCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.716331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3846624
• LogD (pH = 7.4): 2.6205318
• Log P: 2.6245475
• 摩尔折射率: 110.7539 cm^3
• 极化性: 41.1548 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4