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

• ChemBase编号: 386287
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: n1(nc(cc1C)C)C1CN(Cc2oc(CN(S(=O)(=O)C)C)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-13-9-14(2)21(18-13)15-7-8-20(10-15)12-17-6-5-16(24-17)11-19(3)25(4,22)23/h5-6,9,15H,7-8,10-12H2,1-4H3
• InChIKey: CIMVHXQGWORIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4783092
• LogD (pH = 7.4): -0.70623267
• Log P: 0.066934556
• 摩尔折射率: 108.5842 cm^3
• 极化性: 37.912476 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 1.32
• LOG S: -1.99
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5