1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 640352
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5OS/c1-14-20-19(22-21-14)26-13-18(25)24-8-4-7-23(9-10-24)17-11-15-5-2-3-6-16(15)12-17/h2-3,5-6,17H,4,7-13H2,1H3,(H,20,21,22)
• InChIKey: ZPCWZIQDKJFNHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.589621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34888452
• LogD (pH = 7.4): 1.3930483
• Log P: 1.7355254
• 摩尔折射率: 106.8868 cm^3
• 极化性: 40.22075 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.75
• LOG S: -4.26
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4