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

• ChemBase编号: 376507
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(n2c(nn1)CCN(Cc1c(c3occc3)cccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1)NS(=O)(=O)C)C
• InChI: InChI=1S/C22H29N5O3S/c1-16(2)21(25-31(3,28)29)22-24-23-20-10-11-26(12-13-27(20)22)15-17-7-4-5-8-18(17)19-9-6-14-30-19/h4-9,14,16,21,25H,10-13,15H2,1-3H3
• InChIKey: GKBQCBHVPJENBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[2-(furan-2-yl)phenyl]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-{[2-(furan-2-yl)phenyl]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-[2-(2-furyl)benzyl]-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: 9.894765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7140609
• LogD (pH = 7.4): 1.0236788
• Log P: 1.5990762
• 摩尔折射率: 121.2002 cm^3
• 极化性: 48.0319 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: 1.47
• LOG S: -3.34
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5