4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 761661
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C19H23N5O/c1-3-13-11-20-23-17(13)14-7-9-24(10-8-14)19(25)15-5-4-6-16-18(15)22-12(2)21-16/h4-6,11,14H,3,7-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: GXUFBMGIVFUTIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.510057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.86095
• LogD (pH = 7.4): 2.0527873
• Log P: 2.0559719
• 摩尔折射率: 98.3507 cm^3
• 极化性: 37.730476 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: 1.43
• LOG S: -2.88
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3