N,N-dimethyl-2-{methyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}propanamide

• ChemBase编号: 856670
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ncc1)c1ccccc1)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1ccnn1c1ccccc1)C
• InChI: InChI=1S/C16H22N4O/c1-13(16(21)18(2)3)19(4)12-15-10-11-17-20(15)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
• InChIKey: FTVXPVDXMFAPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{methyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}propanamide
• IUPAC传统名: N,N-dimethyl-2-{methyl[(2-phenylpyrazol-3-yl)methyl]amino}propanamide
• 别名: N,N-dimethyl-2-{methyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4579936
• LogD (pH = 7.4): 1.5410103
• Log P: 1.6076193
• 摩尔折射率: 85.034 cm^3
• 极化性: 33.037067 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5