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

• ChemBase编号: 449399
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CCn1ccnc1C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)25-15-7-5-6-14-17(15)18(21-22(14)4)20-16(24)8-10-23-11-9-19-13(23)3/h5-7,9,11-12H,8,10H2,1-4H3,(H,20,21,24)
• InChIKey: QLEKICJPMLUKDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.286843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9952482
• LogD (pH = 7.4): 1.763954
• Log P: 2.0077217
• 摩尔折射率: 108.5867 cm^3
• 极化性: 37.498493 Å^3
• 极化表面积: 73.97 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: 2.22
• LOG S: -3.58
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6