N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(5-ethylpyrimidin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 765035
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)Cn1ncc(c2ncc(cn2)CC)c1
• Canonical SMILES: CCc1cnc(nc1)c1cnn(c1)CC(=O)Nc1n(C)nc(c1CC)CC
• InChI: InChI=1S/C19H25N7O/c1-5-13-8-20-18(21-9-13)14-10-22-26(11-14)12-17(27)23-19-15(6-2)16(7-3)24-25(19)4/h8-11H,5-7,12H2,1-4H3,(H,23,27)
• InChIKey: FJRHFZUTAWDGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(5-ethylpyrimidin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-2-[4-(5-ethylpyrimidin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(5-ethylpyrimidin-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.536647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7621527
• LogD (pH = 7.4): 2.762612
• Log P: 2.7626183
• 摩尔折射率: 138.0582 cm^3
• 极化性: 39.495987 Å^3
• 极化表面积: 90.52 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: 1.29
• LOG S: -2.98
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7