N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 557597
• 分子式: C18H25FN4O2S
• 平均质量: 380.4801032
• 单一同位素质量: 380.16822528
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25FN4O2S/c1-13-18(14(2)22(3)20-13)26(24,25)21-16-8-6-10-23(12-16)11-15-7-4-5-9-17(15)19/h4-5,7,9,16,21H,6,8,10-12H2,1-3H3
• InChIKey: VISBNLDVENVJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.29992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9160972
• LogD (pH = 7.4): 1.8619288
• Log P: 1.9131283
• 摩尔折射率: 111.8165 cm^3
• 极化性: 38.844055 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4