3,5-dimethyl-1-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 580648
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2n[nH]c(c2)COc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-15(2)25(23-14)17-8-9-24(12-17)20(26)19-11-16(21-22-19)13-27-18-6-4-3-5-7-18/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: KGKIINKSFPVICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidin-3-yl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.082028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9540086
• LogD (pH = 7.4): 1.9558747
• Log P: 1.9567899
• 摩尔折射率: 114.4987 cm^3
• 极化性: 38.66288 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5