N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 575887
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CCCn1cncn1
• InChI: InChI=1S/C17H22N6O2/c1-12(2)25-14-7-4-6-13-16(14)17(21-22(13)3)20-15(24)8-5-9-23-11-18-10-19-23/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,20,21,24)
• InChIKey: FFPZBNCIENLKPS-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]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.307093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8092039
• LogD (pH = 7.4): 1.8093983
• Log P: 1.8094525
• 摩尔折射率: 119.127 cm^3
• 极化性: 36.693573 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.16
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7