5-(methoxymethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide

• ChemBase编号: 316799
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-25-12-13-8-9-17(26-13)19(24)22-15-5-4-6-16-14(15)11-21-23(16)18-7-2-3-10-20-18/h2-3,7-11,15H,4-6,12H2,1H3,(H,22,24)
• InChIKey: WJJBBAXEGASNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.864602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8434339
• LogD (pH = 7.4): 1.8435484
• Log P: 1.84355
• 摩尔折射率: 97.2128 cm^3
• 极化性: 36.09659 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.81
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4