1-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 472573
• 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)CCc2n(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)CCc1ccnn1C
• InChI: InChI=1S/C19H23N5O2/c1-22-14(8-11-20-22)6-7-18(25)23-12-9-15(10-13-23)24-17-5-3-2-4-16(17)21-19(24)26/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: HFLYABAQMSFOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[3-(2-methylpyrazol-3-yl)propanoyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]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): 0.91485214
• LogD (pH = 7.4): 0.9149686
• Log P: 0.9149714
• 摩尔折射率: 111.0908 cm^3
• 极化性: 37.151386 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.03
• LOG S: -2.66
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4