N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(pyrimidin-5-yl)-1H-indazol-1-yl]acetamide

• ChemBase编号: 745886
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(nc(c2c1cccc2)c1cncnc1)CC(=O)Nc1cc(nn1C)C1CC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1nc(c2c1cccc2)c1cncnc1
• InChI: InChI=1S/C20H19N7O/c1-26-18(8-16(24-26)13-6-7-13)23-19(28)11-27-17-5-3-2-4-15(17)20(25-27)14-9-21-12-22-10-14/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,28)
• InChIKey: RMPFSPCQKUSCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(pyrimidin-5-yl)-1H-indazol-1-yl]acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[3-(pyrimidin-5-yl)indazol-1-yl]acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-(3-pyrimidin-5-yl-1H-indazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.055541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8697759
• LogD (pH = 7.4): 1.8701462
• Log P: 1.8701518
• 摩尔折射率: 127.2269 cm^3
• 极化性: 41.574814 Å^3
• 极化表面积: 90.52 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: 1.68
• LOG S: -3.36
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5