1-tert-butyl-4-{[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 513560
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(nn(c1)CC=C)C)CN(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CC1CC(=O)N(C1)C(C)(C)C)C)C
• InChI: InChI=1S/C18H30N4O/c1-7-8-21-13-16(14(2)19-21)12-20(6)10-15-9-17(23)22(11-15)18(3,4)5/h7,13,15H,1,8-12H2,2-6H3
• InChIKey: QYTHTXFCYNVWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{[methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 4-{[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-1-tert-butylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5750346
• LogD (pH = 7.4): 0.15224703
• Log P: 1.391577
• 摩尔折射率: 106.2587 cm^3
• 极化性: 36.440132 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7