N-{1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 550781
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(N)CCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-5-2-3-6-17(15)19(27)24-18-7-12-23-26(18)16-8-13-25(14-9-16)20(28)21(22)10-4-11-21/h2-3,5-7,12,16H,4,8-11,13-14,22H2,1H3,(H,24,27)
• InChIKey: QMFLLRYGVMQKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-(1-{1-[(1-aminocyclobutyl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1554322
• LogD (pH = 7.4): 0.42959842
• Log P: 1.563554
• 摩尔折射率: 119.7234 cm^3
• 极化性: 41.20913 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4