4-[(4-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)sulfonyl]morpholine

• ChemBase编号: 644284
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n(nc2C)CC=C)C)CC1)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CCN(CC1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H29N5O3S/c1-4-5-22-16(3)17(15(2)18-22)14-19-6-8-20(9-7-19)26(23,24)21-10-12-25-13-11-21/h4H,1,5-14H2,2-3H3
• InChIKey: LCTAFYGBPNMDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)sulfonyl]morpholine
• IUPAC传统名: 4-(4-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-ylsulfonyl)morpholine
• 别名: 4-({4-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}sulfonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8933661
• LogD (pH = 7.4): -0.27148417
• Log P: -0.25346604
• 摩尔折射率: 113.9729 cm^3
• 极化性: 40.145206 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.37
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4