N-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 491186
• 分子式: C14H18ClN5O3S
• 平均质量: 371.84242
• 单一同位素质量: 371.08188814
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H18ClN5O3S/c1-9-7-16-13-11(15)12(17-20(13)8-9)14(21)19-5-3-10(4-6-19)18-24(2,22)23/h7-8,10,18H,3-6H2,1-2H3
• InChIKey: ABFMQINSIFNFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.020655772
• LogD (pH = 7.4): -0.020684265
• Log P: -0.02065535
• 摩尔折射率: 100.546 cm^3
• 极化性: 34.74208 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.43
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2