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

• ChemBase编号: 443556
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-13(2)24-12-15(10-20-24)19(25)23-9-5-6-14(11-23)18-21-16-7-3-4-8-17(16)22-18/h3-4,7-8,10,12-14H,5-6,9,11H2,1-2H3,(H,21,22)
• InChIKey: QJBMNVMAZOVJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1088235
• LogD (pH = 7.4): 2.3041668
• Log P: 2.3074138
• 摩尔折射率: 107.994 cm^3
• 极化性: 37.80663 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3