2-(1H-pyrazol-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

• ChemBase编号: 828491
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H20N6O/c29-22(16-7-1-2-9-19(16)27-14-6-13-24-27)26-18-8-5-10-20-17(18)15-25-28(20)21-11-3-4-12-23-21/h1-4,6-7,9,11-15,18H,5,8,10H2,(H,26,29)
• InChIKey: JAOBWIDGILBPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0854025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0731716
• LogD (pH = 7.4): 3.0733418
• Log P: 3.073344
• 摩尔折射率: 111.739 cm^3
• 极化性: 41.90032 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4