5-methyl-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 850003
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H23N5O/c1-23-8-4-9-25-14(12-23)11-18(22-25)20(26)24-10-7-16-15-5-2-3-6-17(15)21-19(16)13-24/h2-3,5-6,11,21H,4,7-10,12-13H2,1H3
• InChIKey: LHGSKHPUPDCMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-methyl-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08906568
• LogD (pH = 7.4): 1.4665021
• Log P: 1.6179061
• 摩尔折射率: 113.664 cm^3
• 极化性: 39.492077 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 1