N-cyclopropyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 429101
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c12C(C(=O)N3Cc4n(nc(c4)C(=O)NC4CC4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N8O2/c26-16(18-11-4-5-11)14-9-12-10-23(7-8-24(12)20-14)17(27)13-3-1-2-6-25-15(13)19-21-22-25/h9,11,13H,1-8,10H2,(H,18,26)
• InChIKey: AEYJEURIRSWJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20645528
• LogD (pH = 7.4): -0.20645438
• Log P: -0.20645429
• 摩尔折射率: 120.2187 cm^3
• 极化性: 35.81613 Å^3
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 3