3-[3,5-dimethyl-4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]propanamide

• ChemBase编号: 358653
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1n(c(c(c1C)c1cncnc1)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1cncnc1)C
• InChI: InChI=1S/C12H15N5O/c1-8-12(10-5-14-7-15-6-10)9(2)17(16-8)4-3-11(13)18/h5-7H,3-4H2,1-2H3,(H2,13,18)
• InChIKey: LYCKVZUDHXOPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]propanamide
• IUPAC传统名: 3-[3,5-dimethyl-4-(pyrimidin-5-yl)pyrazol-1-yl]propanamide
• 别名: 3-(3,5-dimethyl-4-pyrimidin-5-yl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.775471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6375929
• LogD (pH = 7.4): -0.6362118
• Log P: -0.6361942
• 摩尔折射率: 79.1093 cm^3
• 极化性: 26.558231 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.92
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4