[4-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)phenyl]urea

• ChemBase编号: 562808
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CCC)CC1)c1ccc(NC(=O)N)cc1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C16H21N5O3S/c1-2-3-14-13-10-21(9-8-15(13)20-19-14)25(23,24)12-6-4-11(5-7-12)18-16(17)22/h4-7H,2-3,8-10H2,1H3,(H,19,20)(H3,17,18,22)
• InChIKey: MKCVFZVNMXKVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)phenyl]urea
• IUPAC传统名: 4-{3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}phenylurea
• 别名: N-{4-[(3-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)sulfonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.840626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.96653116
• LogD (pH = 7.4): 0.9671047
• Log P: 0.9671135
• 摩尔折射率: 96.9659 cm^3
• 极化性: 36.474045 Å^3
• 极化表面积: 121.18 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: 3
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4