6-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyridine-3-sulfonamide

• ChemBase编号: 476453
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(c1cnc(N2CCOCC2)cc1)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=S(=O)(c1ccc(nc1)N1CCOCC1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H19N5O3S/c23-26(24,20-12-14-11-19-22-6-2-1-3-16(14)22)15-4-5-17(18-13-15)21-7-9-25-10-8-21/h1-6,11,13,20H,7-10,12H2
• InChIKey: HRNDAGIFQYQWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyridine-3-sulfonamide
• IUPAC传统名: 6-(morpholin-4-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyridine-3-sulfonamide
• 别名: 6-morpholin-4-yl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.194527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3233798
• LogD (pH = 7.4): 1.3230705
• Log P: 1.3236915
• 摩尔折射率: 109.3048 cm^3
• 极化性: 38.255356 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4