2-(2,3-dihydro-1H-isoindol-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 709382
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(15-26-13-16-6-1-2-7-17(16)14-26)25-19-8-5-9-20-18(19)12-24-27(20)21-10-3-4-11-23-21/h1-4,6-7,10-12,19H,5,8-9,13-15H2,(H,25,28)
• InChIKey: OJCKVPTWTTXSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.748679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7824874
• LogD (pH = 7.4): 2.47802
• Log P: 2.50055
• 摩尔折射率: 109.303 cm^3
• 极化性: 41.352676 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.29
• LOG S: -4.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4