4-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase编号: 605460
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H31N3O3/c1-6-9-23(10-7-2)11-8-12-26(23)16-18-15-24-25-21(18)17-13-19(27-3)22(29-5)20(14-17)28-4/h6-7,13-15H,1-2,8-12,16H2,3-5H3,(H,24,25)
• InChIKey: BNJLJYIZIRZLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• 别名: 4-[(2,2-diallyl-1-pyrrolidinyl)methyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.443623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7347892
• LogD (pH = 7.4): 1.5069627
• Log P: 4.2080436
• 摩尔折射率: 117.3781 cm^3
• 极化性: 46.2286 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.74
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7