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

• ChemBase编号: 863145
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCc1c(n2cncc2)nccc1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C22H21N5O/c28-22(25-13-15-5-4-10-24-21(15)27-12-11-23-14-27)18-8-3-7-17-16-6-1-2-9-19(16)26-20(17)18/h1-2,4-6,9-12,14,18,26H,3,7-8,13H2,(H,25,28)
• InChIKey: OXVLGXBQIRIAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.183855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4971433
• LogD (pH = 7.4): 2.9242935
• Log P: 2.9481637
• 摩尔折射率: 118.1806 cm^3
• 极化性: 42.100376 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4