1-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 529416
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(cc3c(c2)OCO3)OC)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-6-13(2)21(19-12)15-4-5-20(10-15)9-14-7-17-18(24-11-23-17)8-16(14)22-3/h6-8,15H,4-5,9-11H2,1-3H3
• InChIKey: UDOHTCWCJFYPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20277424
• LogD (pH = 7.4): 1.4740448
• Log P: 1.8889191
• 摩尔折射率: 102.131 cm^3
• 极化性: 35.16518 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.77
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4