2-{[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol

• ChemBase编号: 393085
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)CN(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1C)C(C)(C)C)Cc1ccco1)CO
• InChI: InChI=1S/C19H31N3O2/c1-7-16(13-23)21(11-17-9-8-10-24-17)12-18-14(2)20-22(15(18)3)19(4,5)6/h8-10,16,23H,7,11-13H2,1-6H3
• InChIKey: SGOJFBPXUXDSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](furan-2-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(1-tert-butyl-3,5-dimethyl-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): 0.41757038
• LogD (pH = 7.4): 2.1628463
• Log P: 2.7611089
• 摩尔折射率: 109.2895 cm^3
• 极化性: 37.591396 Å^3
• 极化表面积: 54.43 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: 1
• Log P: 2.98
• LOG S: -3.17
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 8