N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 641463
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: S(=O)(=O)(NCC1CN(Cc2ncnn2CC)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C11H21N5O2S/c1-3-16-11(12-9-13-16)8-15-5-4-10(7-15)6-14-19(2,17)18/h9-10,14H,3-8H2,1-2H3
• InChIKey: SCRUSTIDGYAMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.295053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1760254
• LogD (pH = 7.4): -1.3630915
• Log P: -1.3313906
• 摩尔折射率: 85.2986 cm^3
• 极化性: 28.920248 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.67
• LOG S: -1.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5