tert-butyl(furan-2-ylmethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 707748
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(C)(C)C)Cc1occc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(C)(C)C)Cc1ccco1)C
• InChI: InChI=1S/C17H25N3O/c1-6-9-20-12-15(14(2)18-20)11-19(17(3,4)5)13-16-8-7-10-21-16/h6-8,10,12H,1,9,11,13H2,2-5H3
• InChIKey: WIWNPYQIVQDDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl(furan-2-ylmethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: tert-butyl(furan-2-ylmethyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-furylmethyl)-2-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45177504
• LogD (pH = 7.4): 2.225246
• Log P: 3.043802
• 摩尔折射率: 98.0674 cm^3
• 极化性: 33.21322 Å^3
• 极化表面积: 34.2 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: 0
• Log P: 3.27
• LOG S: -3.08
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7