N-[(4-phenylmorpholin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 840460
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1CN(c2ccccc2)CCO1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-15-19(16(2)23(3)22-15)9-10-20(25)21-13-18-14-24(11-12-26-18)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3,(H,21,25)
• InChIKey: KDZJIBPQEDIGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenylmorpholin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(4-phenylmorpholin-2-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(4-phenyl-2-morpholinyl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.721439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.979559
• LogD (pH = 7.4): 1.9820868
• Log P: 1.9821191
• 摩尔折射率: 114.5924 cm^3
• 极化性: 39.060223 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.8
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6