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

• ChemBase编号: 721458
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CCCn1cncn1
• InChI: InChI=1S/C19H19N7O2/c1-25-15-6-2-7-16(28-14-5-3-9-20-11-14)18(15)19(24-25)23-17(27)8-4-10-26-13-21-12-22-26/h2-3,5-7,9,11-13H,4,8,10H2,1H3,(H,23,24,27)
• InChIKey: BPVSWKKFTXWFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.302352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4292964
• LogD (pH = 7.4): 1.4756708
• Log P: 1.4763556
• 摩尔折射率: 127.5803 cm^3
• 极化性: 39.92447 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.53
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7