N-{[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 739157
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(C1CC1)Cc1cn(nc1)C)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N4O3S/c1-18-9-13(8-17-18)10-20(14-4-5-14)12-16-7-6-15(23-16)11-19(2)24(3,21)22/h6-9,14H,4-5,10-12H2,1-3H3
• InChIKey: GPXWTIUPTXMEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}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): -1.5897197
• LogD (pH = 7.4): -0.06311764
• Log P: 0.17611799
• 摩尔折射率: 104.0112 cm^3
• 极化性: 36.22933 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.37
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7