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

• ChemBase编号: 584916
• 分子式: C17H22ClN5O3S
• 平均质量: 411.90628
• 单一同位素质量: 411.11318827
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H22ClN5O3S/c1-12-15(16(18)22(2)21-12)27(25,26)23-8-4-5-13(11-23)9-20-17(24)14-6-3-7-19-10-14/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: IGCQSDZRANDLKS-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)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06847442
• LogD (pH = 7.4): 0.07353306
• Log P: 0.07359816
• 摩尔折射率: 114.3685 cm^3
• 极化性: 39.85745 Å^3
• 极化表面积: 97.19 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: 1.14
• LOG S: -4.07
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4