N-{1-[7-(cyclohexylmethyl)-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: 343048
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C22H37N5O2/c1-16(2)20(23-22(28)18-9-13-29-15-18)21-25-24-19-8-10-26(11-12-27(19)21)14-17-6-4-3-5-7-17/h16-18,20H,3-15H2,1-2H3,(H,23,28)
• InChIKey: IFECHVVGWVEMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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: 12.88633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.210254
• LogD (pH = 7.4): 0.43994272
• Log P: 1.91872
• 摩尔折射率: 115.2002 cm^3
• 极化性: 44.18283 Å^3
• 极化表面积: 72.28 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: 1.51
• LOG S: -2.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5