N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 580041
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCC(N2CCOCC2)(C)C)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C27H33N5O3/c1-20-6-4-7-21(14-20)15-25(33)30-23-17-29-32(18-23)24-9-5-8-22(16-24)26(34)28-19-27(2,3)31-10-12-35-13-11-31/h4-9,14,16-18H,10-13,15,19H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: DXJFRWXATXTKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.66494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.075726
• LogD (pH = 7.4): 3.1509185
• Log P: 3.2161481
• 摩尔折射率: 139.1715 cm^3
• 极化性: 52.698135 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: 3.73
• LOG S: -5.9
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8