1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 656656
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H24N6OS/c1-15-12-20-7-6-17(15)25-9-3-8-24(10-11-25)13-16-4-5-18(26-16)27-19-22-21-14-23(19)2/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: MNIKNBMRFVOYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0310519
• LogD (pH = 7.4): 0.74557483
• Log P: 2.1758826
• 摩尔折射率: 110.7683 cm^3
• 极化性: 41.00191 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.56
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5