N-methyl-N-[(5-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 547854
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(N(Cc1oc(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)cc1)C)C
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H18N4O4S/c1-21(26(2,23)24)9-11-3-4-16(25-11)13-6-17(22)19-15-7-14-10(5-12(13)15)8-18-20-14/h3-5,7-8,13H,6,9H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: VSQHYIACDIBMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{7-oxo-1H,5H,6H,8H-pyrido[3,2-f]indazol-5-yl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-{[5-(7-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-g]quinolin-5-yl)-2-furyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.99843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17389335
• LogD (pH = 7.4): -0.17388318
• Log P: -0.17387225
• 摩尔折射率: 97.6049 cm^3
• 极化性: 37.95216 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.64
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3