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

• ChemBase编号: 453131
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H27N5O/c1-3-8-24-13-17(14(2)21-24)12-23-9-6-15(7-10-23)11-18-20-19(25-22-18)16-4-5-16/h3,13,15-16H,1,4-12H2,2H3
• InChIKey: VQTHUQKMVTYALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-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): 0.12279935
• LogD (pH = 7.4): 1.9146305
• Log P: 2.8446739
• 摩尔折射率: 110.71 cm^3
• 极化性: 37.20792 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.43
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7