N-(cyclopentylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 466699
• 分子式: C16H27N3
• 平均质量: 261.40568
• 单一同位素质量: 261.22049788
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)CC1CCCC1
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)CC1CCCC1)C)C
• InChI: InChI=1S/C16H27N3/c1-12-16(13(2)18(3)17-12)11-19(15-8-9-15)10-14-6-4-5-7-14/h14-15H,4-11H2,1-3H3
• InChIKey: RZFBCLBERAKPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopentylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-(cyclopentylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: (cyclopentylmethyl)cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.47616243
• LogD (pH = 7.4): 1.0200607
• Log P: 2.8087132
• 摩尔折射率: 91.6005 cm^3
• 极化性: 30.911242 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.64
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5