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

• ChemBase编号: 407811
• 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(Cc2c(n3nccc3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(C1)n1nc(cc1C)C)n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-15-11-16(2)25(22-15)18-7-10-23(14-18)13-17-12-19(26-3)5-6-20(17)24-9-4-8-21-24/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3
• InChIKey: LKAVIQZKEUEUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]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): -0.51001006
• LogD (pH = 7.4): 1.2452817
• Log P: 2.351504
• 摩尔折射率: 114.7258 cm^3
• 极化性: 39.77243 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: 2.93
• LOG S: -3.26
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5