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

• ChemBase编号: 387343
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20ClN5O2/c1-11-15(19)16(21-22(11)2)17(25)23-9-7-12(8-10-23)24-14-6-4-3-5-13(14)20-18(24)26/h3-6,12H,7-10H2,1-2H3,(H,20,26)
• InChIKey: YOQWTDSPKREVMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9155992
• LogD (pH = 7.4): 1.9155988
• Log P: 1.9156001
• 摩尔折射率: 111.9894 cm^3
• 极化性: 36.99206 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.98
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 2