2,4-dimethyl-N-[1-(4-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 365658
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCCCN2CCOCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H31N5O3/c1-19-4-9-24(20(2)16-19)26(33)29-22-17-28-31(18-22)23-7-5-21(6-8-23)25(32)27-10-3-11-30-12-14-34-15-13-30/h4-9,16-18H,3,10-15H2,1-2H3,(H,27,32)(H,29,33)
• InChIKey: DQPDUTACGXIUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-(4-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[1-(4-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)pyrazol-4-yl]benzamide
• 别名: 2,4-dimethyl-N-{1-[4-({[3-(4-morpholinyl)propyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.593516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5963011
• LogD (pH = 7.4): 2.9647307
• Log P: 3.1122122
• 摩尔折射率: 135.9697 cm^3
• 极化性: 50.75661 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.34
• LOG S: -5.65
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8