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

• ChemBase编号: 627329
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C1CCCC1)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C16H25N3/c1-4-10-18(16-8-6-7-9-16)12-15-13-19(11-5-2)17-14(15)3/h4-5,13,16H,1-2,6-12H2,3H3
• InChIKey: ANZVSIQJSLZZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2489858
• LogD (pH = 7.4): 1.9471087
• Log P: 3.2910743
• 摩尔折射率: 92.8342 cm^3
• 极化性: 31.337513 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.93
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7