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

• ChemBase编号: 577171
• 分子式: C14H26N4O2S
• 平均质量: 314.44684
• 单一同位素质量: 314.17764709
• SMILES: S(=O)(=O)(NCC1CN(Cc2n[nH]c(c2)C(C)(C)C)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H26N4O2S/c1-14(2,3)13-7-12(16-17-13)10-18-6-5-11(9-18)8-15-21(4,19)20/h7,11,15H,5-6,8-10H2,1-4H3,(H,16,17)
• InChIKey: NFOPLWHJEONMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.29405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.964523
• LogD (pH = 7.4): 0.2519105
• Log P: 0.3480079
• 摩尔折射率: 84.8541 cm^3
• 极化性: 33.43666 Å^3
• 极化表面积: 78.09 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5