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

• ChemBase编号: 420529
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: c1(n2c(nn1)CCN(C(=O)CC1CCCC1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)C1CCOC1)CC1CCCC1
• InChI: InChI=1S/C22H35N5O3/c1-15(2)20(23-22(29)17-8-12-30-14-17)21-25-24-18-7-9-26(10-11-27(18)21)19(28)13-16-5-3-4-6-16/h15-17,20H,3-14H2,1-2H3,(H,23,29)
• InChIKey: RLLQHPUKORFODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2-cyclopentylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}oxolane-3-carboxamide
• IUPAC传统名: N-{1-[7-(2-cyclopentylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}oxolane-3-carboxamide
• 别名: N-{1-[7-(cyclopentylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.673585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8888144
• LogD (pH = 7.4): 0.88886344
• Log P: 0.8888661
• 摩尔折射率: 114.9027 cm^3
• 极化性: 44.0517 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -4.03
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5