4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 837159
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOC(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H27N3O/c1-3-11-26-16-21(18(2)24-26)15-25-12-13-27-22(17-25)14-20-9-6-8-19-7-4-5-10-23(19)20/h3-10,16,22H,1,11-15,17H2,2H3
• InChIKey: FLJGUEXOKXJIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5121787
• LogD (pH = 7.4): 3.8951666
• Log P: 4.0490003
• 摩尔折射率: 121.8208 cm^3
• 极化性: 43.811554 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.77
• LOG S: -4.05
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6