4-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole

• ChemBase编号: 435611
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2n(cnc2)CCC1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H21N7/c1-13-6-15(14(2)23(13)22-11-18-19-12-22)8-20-4-3-5-21-10-17-7-16(21)9-20/h6-7,10-12H,3-5,8-9H2,1-2H3
• InChIKey: KLLVYLUEPPBLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethylpyrrol-1-yl)-1,2,4-triazole
• 别名: 8-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2420774
• LogD (pH = 7.4): -1.33166
• Log P: -0.97131914
• 摩尔折射率: 95.3473 cm^3
• 极化性: 33.404896 Å^3
• 极化表面积: 56.7 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.09
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 3