5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 845723
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H21N5O2/c1-2-11-9-19-22-16(11)13-4-3-7-23(10-13)17(24)12-5-6-14-15(8-12)21-18(25)20-14/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,19,22)(H2,20,21,25)
• InChIKey: QYTMDEFPGLHVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.510311
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8602325
• LogD (pH = 7.4): 1.8603642
• Log P: 1.8603691
• 摩尔折射率: 98.8375 cm^3
• 极化性: 35.104286 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.19
• LOG S: -2.69
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3