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

• ChemBase编号: 833664
• 分子式: C19H27N5O4S
• 平均质量: 421.51378
• 单一同位素质量: 421.17837537
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)NS(=O)(=O)C)C
• InChI: InChI=1S/C19H27N5O4S/c1-13(2)18(22-29(3,25)26)19-21-20-17-6-7-23(8-9-24(17)19)11-14-4-5-15-16(10-14)28-12-27-15/h4-5,10,13,18,22H,6-9,11-12H2,1-3H3
• InChIKey: FMVRLQGWCSAXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• 别名: N-{1-[7-(1,3-benzodioxol-5-ylmethyl)-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: 9.894783
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7999521
• LogD (pH = 7.4): -0.061862558
• Log P: 0.51483756
• 摩尔折射率: 109.44 cm^3
• 极化性: 42.748123 Å^3
• 极化表面积: 98.58 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: 9
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.04
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4