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

• ChemBase编号: 832370
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)C(=O)N1C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)c1nc(nn1c1ccncc1C)C1CC1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-13-12-22-10-9-17(13)26-20(23-19(24-26)15-7-8-15)21(27)25-14(2)11-16-5-3-4-6-18(16)25/h3-6,9-10,12,14-15H,7-8,11H2,1-2H3
• InChIKey: CVLCOGWBLUGRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5818713
• LogD (pH = 7.4): 3.2596018
• Log P: 3.5551615
• 摩尔折射率: 104.3567 cm^3
• 极化性: 39.51745 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3