methyl[(1-phenylpyrrolidin-3-yl)methyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 716094
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-23(15-18-7-8-20(25-18)19-9-11-21-22-19)13-16-10-12-24(14-16)17-5-3-2-4-6-17/h2-9,11,16H,10,12-15H2,1H3,(H,21,22)
• InChIKey: DXPVCNDRHUTVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[(1-phenylpyrrolidin-3-yl)methyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-(1-phenyl-3-pyrrolidinyl)-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.207317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.012981854
• LogD (pH = 7.4): 1.5806576
• Log P: 3.2076652
• 摩尔折射率: 101.3885 cm^3
• 极化性: 39.415024 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6