N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 445957
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(ncc(c1)CN(C(=O)C1OCCNC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)C1CNCCO1
• InChI: InChI=1S/C16H20N4O2/c1-19(16(21)15-10-17-7-8-22-15)11-13-9-18-20(12-13)14-5-3-2-4-6-14/h2-6,9,12,15,17H,7-8,10-11H2,1H3
• InChIKey: IQRGCSCDLAUHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-2-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.98021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4641024
• LogD (pH = 7.4): 0.23232122
• Log P: 0.7292618
• 摩尔折射率: 84.1877 cm^3
• 极化性: 32.98917 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4