4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methyl-3-phenyl-1H-pyrazole

• ChemBase编号: 659166
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C16H21N3O/c1-18-10-14(11-19-9-8-15(12-19)20-2)16(17-18)13-6-4-3-5-7-13/h3-7,10,15H,8-9,11-12H2,1-2H3
• InChIKey: JHQQNHBXDQOHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methyl-3-phenylpyrazole
• 别名: 4-[(3-methoxypyrrolidin-1-yl)methyl]-1-methyl-3-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7736103
• LogD (pH = 7.4): 0.9206006
• Log P: 2.2768047
• 摩尔折射率: 91.8784 cm^3
• 极化性: 32.4174 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4