1-[(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 817901
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(nccc1)Cc1cc(CN2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H23N3O/c1-21-14-17-6-9-19(12-17)11-15-4-2-5-16(10-15)13-20-8-3-7-18-20/h2-5,7-8,10,17H,6,9,11-14H2,1H3
• InChIKey: HEDKPVBPMBBDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)methyl]pyrazole
• 别名: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2689247
• LogD (pH = 7.4): 0.09809405
• Log P: 2.0857506
• 摩尔折射率: 96.7104 cm^3
• 极化性: 32.873516 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: 1.17
• LOG S: -1.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6