1-(3-cyclopropyl-1H-1,2,4-triazole-5-carbonyl)-2-methyl-2,3-dihydro-1H-indole

• ChemBase编号: 341229
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(nc(n[nH]1)C1CC1)C(=O)N1C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)c1[nH]nc(n1)C1CC1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-9-8-11-4-2-3-5-12(11)19(9)15(20)14-16-13(17-18-14)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17,18)
• InChIKey: XLBPLGGGISGUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-1,2,4-triazole-5-carbonyl)-2-methyl-2,3-dihydro-1H-indole
• IUPAC传统名: 1-(5-cyclopropyl-2H-1,2,4-triazole-3-carbonyl)-2-methyl-2,3-dihydroindole
• 别名: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)carbonyl]-2-methylindoline

理论计算性质

JChem

• Acid pKa: 6.6415257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.572568
• LogD (pH = 7.4): 1.838596
• Log P: 2.601959
• 摩尔折射率: 76.7981 cm^3
• 极化性: 28.392553 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2