2-[2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperidine

• ChemBase编号: 389519
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H25N7O/c25-17(22-7-3-8-23-13-18-10-15(23)11-22)16-12-24(21-20-16)9-5-14-4-1-2-6-19-14/h10,12-14,19H,1-9,11H2
• InChIKey: SLGWWMDJKNGRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperidine
• IUPAC传统名: 2-[2-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1,2,3-triazol-1-yl)ethyl]piperidine
• 别名: 8-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7602577
• LogD (pH = 7.4): -2.901991
• Log P: -0.05212261
• 摩尔折射率: 106.4582 cm^3
• 极化性: 35.786423 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.6
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4