{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 411420
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(CCCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(CCCC1CCCO1)C
• InChI: InChI=1S/C19H27N3O2/c1-22(11-3-5-18-6-4-12-24-18)14-16-13-20-21-19(16)15-7-9-17(23-2)10-8-15/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H,20,21)
• InChIKey: NQTMBCZSZOZYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.527712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24989246
• LogD (pH = 7.4): 1.1493546
• Log P: 3.0901425
• 摩尔折射率: 97.2802 cm^3
• 极化性: 38.680325 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.78
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8