N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 571357
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C18H29N5O3S/c1-5-14-6-7-15(26-14)12-22-9-8-16-19-20-18(23(16)11-10-22)17(13(2)3)21-27(4,24)25/h6-7,13,17,21H,5,8-12H2,1-4H3
• InChIKey: SLAZZZNRKPQQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-(1-{7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.89364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5182607
• LogD (pH = 7.4): 0.18899912
• Log P: 0.67393446
• 摩尔折射率: 105.7377 cm^3
• 极化性: 40.740974 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.88
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4