[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 721012
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1c(C)nn(c1C)C(C)(C)C)C)C
• InChI: InChI=1S/C20H32N4/c1-14-9-10-21-18(11-14)12-15(2)23(8)13-19-16(3)22-24(17(19)4)20(5,6)7/h9-11,15H,12-13H2,1-8H3
• InChIKey: IGFAFWUVQSDLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45356646
• LogD (pH = 7.4): 2.2108634
• Log P: 3.4826756
• 摩尔折射率: 113.1438 cm^3
• 极化性: 39.07984 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.0
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6