N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 724248
• 分子式: C16H21ClN4O4S
• 平均质量: 400.88034
• 单一同位素质量: 400.09720385
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccco1)Cl)C
• InChI: InChI=1S/C16H21ClN4O4S/c1-11-14(15(17)20(2)19-11)26(23,24)21-7-3-5-12(10-21)9-18-16(22)13-6-4-8-25-13/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,18,22)
• InChIKey: DCDYKBDQMILAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35149896
• LogD (pH = 7.4): 0.3515169
• Log P: 0.35151723
• 摩尔折射率: 108.9163 cm^3
• 极化性: 37.691452 Å^3
• 极化表面积: 97.44 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: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.07
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 4