1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 759841
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H23N5/c1-3-8-22-14-16(15(2)19-22)13-20-9-11-21(12-10-20)17-4-6-18-7-5-17/h3-7,14H,1,8-13H2,2H3
• InChIKey: GOIZLZAGSJYUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9746614
• LogD (pH = 7.4): 0.67042273
• Log P: 1.72569
• 摩尔折射率: 101.65 cm^3
• 极化性: 34.018543 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5