2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase编号: 667291
• 分子式: C14H17FN4O3S
• 平均质量: 340.3731832
• 单一同位素质量: 340.10053964
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1[nH]ncc1)C)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C14H17FN4O3S/c1-18(9-12-6-7-16-17-12)14(20)10-19(23(2,21)22)13-5-3-4-11(15)8-13/h3-8H,9-10H2,1-2H3,(H,16,17)
• InChIKey: IQMRPCKREATAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.9687605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22033136
• LogD (pH = 7.4): -0.22018892
• Log P: -0.22018594
• 摩尔折射率: 83.732 cm^3
• 极化性: 32.24373 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.9
• LOG S: -2.45
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5