3-(5-methylfuran-2-yl)-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 634088
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C17H19N5O2/c1-12-5-6-16(24-12)14-10-15(20-19-14)17(23)22-9-2-4-13(22)11-21-8-3-7-18-21/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,19,20)
• InChIKey: HAMHITGDALLSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(5-methylfuran-2-yl)-5-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• 别名: 3-(5-methyl-2-furyl)-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.661568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4830273
• LogD (pH = 7.4): 1.4608798
• Log P: 1.4834524
• 摩尔折射率: 101.0031 cm^3
• 极化性: 34.456177 Å^3
• 极化表面积: 79.95 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: 2.19
• LOG S: -3.44
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4