2-[(furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butan-1-ol

• ChemBase编号: 325822
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1occc1)C(CO)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CO)CC)Cc1ccco1)C
• InChI: InChI=1S/C17H25N3O2/c1-4-8-20-11-15(14(3)18-20)10-19(16(5-2)13-21)12-17-7-6-9-22-17/h4,6-7,9,11,16,21H,1,5,8,10,12-13H2,2-3H3
• InChIKey: WBBBTGOJVUJJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butan-1-ol
• IUPAC传统名: 2-[(furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]butan-1-ol
• 别名: 2-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](2-furylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.006423649
• LogD (pH = 7.4): 1.7166338
• Log P: 2.2388377
• 摩尔折射率: 99.4969 cm^3
• 极化性: 33.825714 Å^3
• 极化表面积: 54.43 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.37
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 9