3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 354354
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-9-5-8-19(24)17-12-18(23-22-17)20(26)21-13-16-14-25(10-11-27-16)15-6-3-2-4-7-15/h2-9,12,16H,10-11,13-14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: UIQRMLIIQKFSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-phenyl-2-morpholinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.375264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.279308
• LogD (pH = 7.4): 2.274954
• Log P: 2.2794156
• 摩尔折射率: 105.1575 cm^3
• 极化性: 40.293137 Å^3
• 极化表面积: 75.18 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: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.47
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5