N-[2-(dimethylamino)ethyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanamine

• ChemBase编号: 532327
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(CCN(C)C)C1CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C1CCCC1)CCN(C)C
• InChI: InChI=1S/C22H34N4O3/c1-25(2)10-11-26(18-8-6-7-9-18)15-17-14-23-24-21(17)16-12-19(27-3)22(29-5)20(13-16)28-4/h12-14,18H,6-11,15H2,1-5H3,(H,23,24)
• InChIKey: PZBDQNCSSWRLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanamine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopentanamine
• 别名: N-cyclopentyl-N',N'-dimethyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 14.443699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6794432
• LogD (pH = 7.4): 0.7389208
• Log P: 3.1522348
• 摩尔折射率: 116.8742 cm^3
• 极化性: 46.38414 Å^3
• 极化表面积: 62.85 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.43
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 6