1-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-4-yl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 785721
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(n(c4c3cccc4)CC)cc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)c1ccccc1n2CC)C
• InChI: InChI=1S/C26H32N6O2/c1-3-31-24-7-5-4-6-21(24)22-16-19(8-9-25(22)31)17-30-12-10-20(11-13-30)32-18-23(27-28-32)26(34)29(2)14-15-33/h4-9,16,18,20,33H,3,10-15,17H2,1-2H3
• InChIKey: PYZAHUZIMIJWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-4-yl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl}-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-piperidinyl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6398408
• LogD (pH = 7.4): 1.0263968
• Log P: 2.463374
• 摩尔折射率: 145.2337 cm^3
• 极化性: 52.922867 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.91
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6