1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 624485
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2[nH]nc(c2)CCC)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-5-13-12-16(22-21-13)18(25)23-10-8-14(9-11-23)24-17-7-4-3-6-15(17)20-19(24)26/h3-4,6-7,12,14H,2,5,8-11H2,1H3,(H,20,26)(H,21,22)
• InChIKey: NNDDBSZNFHYXSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7987986
• LogD (pH = 7.4): 1.7971332
• Log P: 1.7989434
• 摩尔折射率: 100.8878 cm^3
• 极化性: 36.94778 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.62
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4