2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 707798
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-13-8-9-19(28-13)17-11-18(25-24-17)21(27)26-10-4-5-14(12-26)20-22-15-6-2-3-7-16(15)23-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: SUPIKXBQBPKWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.666161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4243712
• LogD (pH = 7.4): 2.5976624
• Log P: 2.6232395
• 摩尔折射率: 105.7929 cm^3
• 极化性: 41.96019 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3