1-[6-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 770998
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C19H25N5O/c1-4-7-24-14-18(15(2)21-24)13-22-8-10-23(11-9-22)19-6-5-17(12-20-19)16(3)25/h4-6,12,14H,1,7-11,13H2,2-3H3
• InChIKey: XRWSXYWPFPFGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)pyridin-3-yl]ethanone
• 别名: 1-(6-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93219525
• LogD (pH = 7.4): 1.8377789
• Log P: 1.8777951
• 摩尔折射率: 112.3663 cm^3
• 极化性: 37.752342 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6