2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 672523
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H21N5O/c28-22(16-9-7-15(8-10-16)18-11-12-23-26-18)27-13-3-4-17(14-27)21-24-19-5-1-2-6-20(19)25-21/h1-2,5-12,17H,3-4,13-14H2,(H,23,26)(H,24,25)
• InChIKey: QBRHFZWIAQHFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2447035
• LogD (pH = 7.4): 3.4401817
• Log P: 3.4434304
• 摩尔折射率: 108.3748 cm^3
• 极化性: 43.348557 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3