N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-[4-(3-methoxypyridin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 359576
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)Cn1ncc(c1)c1ncccc1OC
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1ncc(c1)c1ncccc1OC)C)C
• InChI: InChI=1S/C19H24N6O2/c1-5-14(3)25-17(9-13(2)23-25)22-18(26)12-24-11-15(10-21-24)19-16(27-4)7-6-8-20-19/h6-11,14H,5,12H2,1-4H3,(H,22,26)
• InChIKey: UFNNMKKUVXBCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-[4-(3-methoxypyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: 2-[4-(3-methoxypyridin-2-yl)pyrazol-1-yl]-N-[5-methyl-2-(sec-butyl)pyrazol-3-yl]acetamide
• 别名: N-(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)-2-[4-(3-methoxypyridin-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.022988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9070755
• LogD (pH = 7.4): 1.915441
• Log P: 1.9155496
• 摩尔折射率: 124.8334 cm^3
• 极化性: 40.046314 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7