3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6-methyl-1H-indole

• ChemBase编号: 428329
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(c2c([nH]c1)cc(cc2)C)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4/c1-13-3-4-16-14(8-19-17(16)7-13)10-20-5-2-6-21-12-18-9-15(21)11-20/h3-4,7-9,12,19H,2,5-6,10-11H2,1H3
• InChIKey: XJRRUJCSTGMXPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.172455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.22840989
• LogD (pH = 7.4): 1.726484
• Log P: 2.164941
• 摩尔折射率: 85.9664 cm^3
• 极化性: 33.671852 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.56
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2