methyl 6-{[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]carbamoyl}pyridine-3-carboxylate

• ChemBase编号: 695477
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C17H20N4O3/c1-10-8-19-21(11(2)12-4-5-12)15(10)20-16(22)14-7-6-13(9-18-14)17(23)24-3/h6-9,11-12H,4-5H2,1-3H3,(H,20,22)
• InChIKey: AYCGIQLYZXJGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]carbamoyl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]carbamoyl}pyridine-3-carboxylate
• 别名: methyl 6-({[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]amino}carbonyl)nicotinate

理论计算性质

JChem

• Acid pKa: 11.840661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4644537
• LogD (pH = 7.4): 2.4644945
• Log P: 2.4645102
• 摩尔折射率: 100.6466 cm^3
• 极化性: 33.48269 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6