1-ethyl-3-(propan-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 449047
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCc2c1cnn2c1ccccn1)C(C)C
• InChI: InChI=1S/C21H26N6O/c1-4-26-19(12-17(25-26)14(2)3)21(28)24-16-8-7-9-18-15(16)13-23-27(18)20-10-5-6-11-22-20/h5-6,10-14,16H,4,7-9H2,1-3H3,(H,24,28)
• InChIKey: SUMWPJBUJHEFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0668998
• LogD (pH = 7.4): 3.0670846
• Log P: 3.067087
• 摩尔折射率: 120.6997 cm^3
• 极化性: 40.687336 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5