2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol

• ChemBase编号: 543193
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1([nH]nc(c1)CN(Cc1occc1)C(CO)CC)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1ccco1)Cc1n[nH]c(c1)C(C)(C)C)CO
• InChI: InChI=1S/C17H27N3O2/c1-5-14(12-21)20(11-15-7-6-8-22-15)10-13-9-16(19-18-13)17(2,3)4/h6-9,14,21H,5,10-12H2,1-4H3,(H,18,19)
• InChIKey: RXZYHVFQDOUIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-furylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 13.888027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3871561
• LogD (pH = 7.4): 2.6801891
• Log P: 2.799071
• 摩尔折射率: 88.5479 cm^3
• 极化性: 34.06928 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.88
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 8