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

• ChemBase编号: 822767
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(CCn1cncc1)C)cccc3
• Canonical SMILES: CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)CCn1cncc1
• InChI: InChI=1S/C19H22N4O/c1-22(11-12-23-10-9-20-13-23)19(24)16-7-4-6-15-14-5-2-3-8-17(14)21-18(15)16/h2-3,5,8-10,13,16,21H,4,6-7,11-12H2,1H3
• InChIKey: QPGRCXYZYQNLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.666063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6826292
• LogD (pH = 7.4): 2.1469667
• Log P: 2.214344
• 摩尔折射率: 94.3002 cm^3
• 极化性: 37.08262 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.16
• LOG S: -4.54
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4