4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(2-phenylethyl)morpholine

• ChemBase编号: 528001
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(OCC1)CCc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O/c1-3-11-23-15-19(17(2)21-23)14-22-12-13-24-20(16-22)10-9-18-7-5-4-6-8-18/h4-8,15,20H,3,9-14,16H2,1-2H3
• InChIKey: RLNRGXCJPJXSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-2-(2-phenylethyl)morpholine
• 别名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 2.3112597
• LogD (pH = 7.4): 3.550058
• Log P: 3.6521728
• 摩尔折射率: 110.0815 cm^3
• 极化性: 38.249924 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5