1-(2,3-dihydro-1H-indol-1-yl)-2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

• ChemBase编号: 555437
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(nnc1SCC(=O)N1c2c(CC1)cccc2)CC1CCNCC1)C
• Canonical SMILES: O=C(N1CCc2c1cccc2)CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C19H25N5OS/c1-23-17(12-14-6-9-20-10-7-14)21-22-19(23)26-13-18(25)24-11-8-15-4-2-3-5-16(15)24/h2-5,14,20H,6-13H2,1H3
• InChIKey: BCSGCJYJUSTBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethanone
• 别名: 1-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline

理论计算性质

JChem

• Acid pKa: 14.534982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8812519
• LogD (pH = 7.4): -1.4239472
• Log P: 1.3506173
• 摩尔折射率: 106.7403 cm^3
• 极化性: 40.291912 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5