N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(morpholin-4-yl)benzamide

• ChemBase编号: 653127
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(N2CCOCC2)cccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H25N5O2/c1-16(19-15-24-27(17(19)2)21-9-5-6-10-23-21)25-22(28)18-7-3-4-8-20(18)26-11-13-29-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)
• InChIKey: IBDBGQAKMHGOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(morpholin-4-yl)benzamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.277274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7401915
• LogD (pH = 7.4): 2.740317
• Log P: 2.7403188
• 摩尔折射率: 114.2356 cm^3
• 极化性: 42.179256 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5