N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 519439
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)Cn1nc(c2oc(cc2)C)cc1
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)Cn1ccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C17H19N5O2/c1-11-6-7-15(24-11)14-8-9-22(20-14)10-16(23)18-17-12-4-3-5-13(12)19-21(17)2/h6-9H,3-5,10H2,1-2H3,(H,18,23)
• InChIKey: QCUAZCZBNMHACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-[3-(5-methylfuran-2-yl)pyrazol-1-yl]acetamide
• 别名: 2-[3-(5-methyl-2-furyl)-1H-pyrazol-1-yl]-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.517241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0046089
• LogD (pH = 7.4): 2.0050218
• Log P: 2.0050273
• 摩尔折射率: 112.2422 cm^3
• 极化性: 34.415955 Å^3
• 极化表面积: 77.88 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: 2.28
• LOG S: -3.52
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 4