2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 409543
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c27-18(15-26-22-19(21-23-26)17-5-2-1-3-6-17)24-12-7-16(8-13-24)9-14-25-11-4-10-20-25/h1-6,10-11,16H,7-9,12-15H2
• InChIKey: WWBJSJDOQPLSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-phenyl-1,2,3,4-tetrazol-2-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3378112
• LogD (pH = 7.4): 2.3379457
• Log P: 2.3379474
• 摩尔折射率: 136.2568 cm^3
• 极化性: 39.041115 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6