N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 822784
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(c3n[nH]cc3)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C14H20N4O3S/c1-22(19,20)16-8-11-5-7-18(9-11)10-12-2-3-14(21-12)13-4-6-15-17-13/h2-4,6,11,16H,5,7-10H2,1H3,(H,15,17)
• InChIKey: IUEVWXGMYMBPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.290617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.719204
• LogD (pH = 7.4): -0.94895726
• Log P: -0.18519795
• 摩尔折射率: 83.8655 cm^3
• 极化性: 33.974213 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.06
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5