1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 737387
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cn(nc2)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O/c1-15-10-16(2)25(22-15)18-8-9-23(14-18)12-17-11-21-24(13-17)19-6-4-5-7-20(19)26-3/h4-7,10-11,13,18H,8-9,12,14H2,1-3H3
• InChIKey: ADSFRMTWXVSSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.058916785
• LogD (pH = 7.4): 1.6985203
• Log P: 2.351504
• 摩尔折射率: 114.7258 cm^3
• 极化性: 39.779064 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.34
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5