2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase编号: 320760
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2c(nn(c2)CC=C)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-3-8-24-14-16(15(2)21-24)13-22-9-11-23(12-10-22)19-20-17-6-4-5-7-18(17)25-19/h3-7,14H,1,8-13H2,2H3
• InChIKey: XZTDHHNCKSPFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4061921
• LogD (pH = 7.4): 2.8104582
• Log P: 2.974232
• 摩尔折射率: 109.9453 cm^3
• 极化性: 38.414845 Å^3
• 极化表面积: 50.33 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.02
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5