N-{1-[7-(2-methoxypyridine-3-carbonyl)-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: 697923
• 分子式: C22H30N6O4
• 平均质量: 442.5114
• 单一同位素质量: 442.23285347
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(nccc1)OC)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)C1COCC1
• InChI: InChI=1S/C22H30N6O4/c1-14(2)18(24-20(29)15-7-12-32-13-15)19-26-25-17-6-9-27(10-11-28(17)19)22(30)16-5-4-8-23-21(16)31-3/h4-5,8,14-15,18H,6-7,9-13H2,1-3H3,(H,24,29)
• InChIKey: FIODKAYXKYATGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2-methoxypyridine-3-carbonyl)-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-methoxypyridine-3-carbonyl)-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-[(2-methoxy-3-pyridinyl)carbonyl]-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: 12.291489
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.10450424
• LogD (pH = 7.4): 0.10461298
• Log P: 0.10461937
• 摩尔折射率: 119.0167 cm^3
• 极化性: 44.781036 Å^3
• 极化表面积: 111.47 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: -0.8
• LOG S: -4.14
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 4