4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 571099
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-25-23(18-9-10-18)20(14-24-25)15-26-11-12-27-21(16-26)13-19-7-4-6-17-5-2-3-8-22(17)19/h2-8,14,18,21H,9-13,15-16H2,1H3
• InChIKey: GCJJMISDXIPZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(5-cyclopropyl-1-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): 2.1467443
• LogD (pH = 7.4): 3.612483
• Log P: 3.809711
• 摩尔折射率: 120.4097 cm^3
• 极化性: 43.221134 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.85
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5