N-methyl-3-[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butanamide

• ChemBase编号: 319489
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CC(=O)NC)C)C)C
• InChI: InChI=1S/C14H24N4O/c1-6-7-18-10-13(12(3)16-18)9-17(5)11(2)8-14(19)15-4/h6,10-11H,1,7-9H2,2-5H3,(H,15,19)
• InChIKey: QKONPMWKBXIBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]butanamide
• 别名: 3-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.852562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1171668
• LogD (pH = 7.4): -0.36484906
• Log P: 0.75342715
• 摩尔折射率: 89.18 cm^3
• 极化性: 29.800476 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.84
• LOG S: -1.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7