2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 533746
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-27-19-11-15(12-20(28-2)22(19)29-3)21-16(13-24-25-21)14-26-10-6-8-18(26)17-7-4-5-9-23-17/h4-5,7,9,11-13,18H,6,8,10,14H2,1-3H3,(H,24,25)
• InChIKey: DVTQJPGINQRRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• 别名: 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.443582
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89816976
• LogD (pH = 7.4): 2.5723047
• Log P: 2.9849148
• 摩尔折射率: 111.6617 cm^3
• 极化性: 44.337574 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.98
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4