N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 659379
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)NC(Cc1[nH]nc(c1)C)C)C)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5O/c1-10(8-14-9-11(2)18-19-14)17-16(22)7-6-15-12(3)20-21(5)13(15)4/h9-10H,6-8H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: PWMAECYYPYONIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78380555
• LogD (pH = 7.4): 0.78760237
• Log P: 0.78765094
• 摩尔折射率: 99.3833 cm^3
• 极化性: 32.84633 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.02
• LOG S: -2.28
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6