N-{2-[(pyridin-3-yl)amino]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 387486
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: [nH]1c2c(c3c1cc(C(=O)NCCNc1cnccc1)cc3)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c1c2CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H22N4O/c25-20(23-11-10-22-15-4-3-9-21-13-15)14-7-8-17-16-5-1-2-6-18(16)24-19(17)12-14/h3-4,7-9,12-13,22,24H,1-2,5-6,10-11H2,(H,23,25)
• InChIKey: ICHAVLRFPFECAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-3-yl)amino]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-ylamino)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.937636
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1430373
• LogD (pH = 7.4): 2.414117
• Log P: 2.4194987
• 摩尔折射率: 100.7592 cm^3
• 极化性: 38.3784 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.24
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5