N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 700278
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CCc1cnccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CCc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-13(2)25-16-8-4-7-15-18(16)19(22-23(15)3)21-17(24)10-9-14-6-5-11-20-12-14/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,24)
• InChIKey: LRDIPPHUSSKTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-3-(pyridin-3-yl)propanamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 11.303462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8371842
• LogD (pH = 7.4): 2.9277256
• Log P: 2.9290993
• 摩尔折射率: 109.2622 cm^3
• 极化性: 38.0248 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.9
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6