N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-indazole-3-carboxamide

• ChemBase编号: 766337
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C18H16N6O/c1-11-19-16(23-21-11)10-12-6-8-13(9-7-12)20-18(25)17-14-4-2-3-5-15(14)22-24-17/h2-9H,10H2,1H3,(H,20,25)(H,22,24)(H,19,21,23)
• InChIKey: UFEKLRNZDMBOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-indazole-3-carboxamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.815573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7726796
• LogD (pH = 7.4): 1.7739353
• Log P: 1.7755904
• 摩尔折射率: 98.0089 cm^3
• 极化性: 36.31456 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.26
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4