3-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1H-indazole

• ChemBase编号: 335980
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(C(=O)N2C(c3nc(n[nH]3)C)CCC2)n[nH]c2c1cccc2
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N6O/c1-9-16-14(20-17-9)12-7-4-8-21(12)15(22)13-10-5-2-3-6-11(10)18-19-13/h2-3,5-6,12H,4,7-8H2,1H3,(H,18,19)(H,16,17,20)
• InChIKey: LLGSSCINHIDSLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.329303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6293031
• LogD (pH = 7.4): 1.583022
• Log P: 1.6299782
• 摩尔折射率: 83.2847 cm^3
• 极化性: 31.40601 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.95
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2