4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)morpholine

• ChemBase编号: 342653
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-11-23-16(2)19(14-21-23)20(24)22-12-13-25-18(15-22)10-9-17-7-5-4-6-8-17/h4-8,14,18H,3,9-13,15H2,1-2H3
• InChIKey: VEWGICURZNJORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazole-4-carbonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0769157
• LogD (pH = 7.4): 3.0769591
• Log P: 3.0769596
• 摩尔折射率: 110.9688 cm^3
• 极化性: 37.71203 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4