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

• ChemBase编号: 752795
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCCC1C(=O)NC)C
• InChI: InChI=1S/C15H24N4O/c1-4-8-19-11-13(12(2)17-19)10-18-9-6-5-7-14(18)15(20)16-3/h4,11,14H,1,5-10H2,2-3H3,(H,16,20)
• InChIKey: JLUQMTWFVZUYOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5724311
• LogD (pH = 7.4): 0.9363753
• Log P: 1.1621618
• 摩尔折射率: 91.9491 cm^3
• 极化性: 30.91356 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5