4-methyl-2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 673636
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5O2/c1-13-4-3-5-16-20(13)24-21(23-16)15-8-10-27(11-9-15)22(28)18-12-17(25-26-18)19-7-6-14(2)29-19/h3-7,12,15H,8-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: IODQUEMRBTZIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.667262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6250174
• LogD (pH = 7.4): 2.951231
• Log P: 2.9807534
• 摩尔折射率: 110.9881 cm^3
• 极化性: 43.725437 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: 2.27
• LOG S: -3.98
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3