1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 534680
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC(Cc2n(cnn2)c2ccccc2)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-3-11-28-18(2)20(15-24-28)16-26-12-9-19(10-13-26)14-22-25-23-17-27(22)21-7-5-4-6-8-21/h3-8,15,17,19H,1,9-14,16H2,2H3
• InChIKey: RHYWGTYQKWTQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17416495
• LogD (pH = 7.4): 1.5855857
• Log P: 2.6573951
• 摩尔折射率: 136.7931 cm^3
• 极化性: 43.607708 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.07
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7