3-(3-methyl-1H-pyrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 494171
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CCn1ccc(n1)C
• InChI: InChI=1S/C20H20N6O2/c1-14-8-11-26(23-14)12-9-18(27)22-20-19-16(25(2)24-20)6-3-7-17(19)28-15-5-4-10-21-13-15/h3-8,10-11,13H,9,12H2,1-2H3,(H,22,24,27)
• InChIKey: QUSGSOREUQMMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.281298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9576951
• LogD (pH = 7.4): 2.0048864
• Log P: 2.0055842
• 摩尔折射率: 128.2427 cm^3
• 极化性: 40.720436 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6