N-(propan-2-yl)-3-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 603587
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCc1cnccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CCc1cccnc1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)22(12-17-14(3)20-21(5)15(17)4)18(23)9-8-16-7-6-10-19-11-16/h6-7,10-11,13H,8-9,12H2,1-5H3
• InChIKey: GZBVASVLXCVHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-3-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-isopropyl-3-(pyridin-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-isopropyl-3-pyridin-3-yl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6409645
• LogD (pH = 7.4): 1.7335992
• Log P: 1.7349476
• 摩尔折射率: 103.8499 cm^3
• 极化性: 35.209576 Å^3
• 极化表面积: 51.02 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: 0.96
• LOG S: -1.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6