N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 640980
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,14-23-8-10-25-11-9-23)20-18(24)17-12-15(21-22-17)13-26-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: DQKSLXKHZCKWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7294116
• LogD (pH = 7.4): 1.6683239
• Log P: 1.7216952
• 摩尔折射率: 100.4524 cm^3
• 极化性: 38.320995 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7