butyl(furan-2-ylmethyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 538657
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(Cc1cnn(c1C)CCC)Cc1ccco1
• InChI: InChI=1S/C17H27N3O/c1-4-6-10-19(14-17-8-7-11-21-17)13-16-12-18-20(9-5-2)15(16)3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: KVFVSOSXDIMTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl(furan-2-ylmethyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: butyl(furan-2-ylmethyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: N-(2-furylmethyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0425136
• LogD (pH = 7.4): 2.808899
• Log P: 3.530013
• 摩尔折射率: 98.8035 cm^3
• 极化性: 33.372868 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.63
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 9