N-{[2-(furan-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 649466
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c2c(cn1)C(NCc1c(c3occc3)cccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1ccccc1c1ccco1
• InChI: InChI=1S/C23H22N4O/c1-2-8-18(22-11-6-14-28-22)17(7-1)15-25-20-9-5-10-21-19(20)16-26-27(21)23-12-3-4-13-24-23/h1-4,6-8,11-14,16,20,25H,5,9-10,15H2
• InChIKey: DYQMZYJGOGKJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(furan-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(furan-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[2-(2-furyl)benzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1536956
• LogD (pH = 7.4): 2.64423
• Log P: 4.17903
• 摩尔折射率: 110.1773 cm^3
• 极化性: 43.208904 Å^3
• 极化表面积: 55.88 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.43
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5