1-{2-[(9H-fluoren-2-ylmethyl)(methyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 425083
• 分子式: C26H26N6O
• 平均质量: 438.52424
• 单一同位素质量: 438.21680948
• SMILES: c1(nnn(c1)CCN(Cc1cc2c(c3c(C2)cccc3)cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1ccc2c(c1)Cc1c2cccc1)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C26H26N6O/c1-31(17-20-6-7-24-22(14-20)15-21-4-2-3-5-23(21)24)12-13-32-18-25(29-30-32)26(33)28-16-19-8-10-27-11-9-19/h2-11,14,18H,12-13,15-17H2,1H3,(H,28,33)
• InChIKey: KLQOAWRLGBLDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(9H-fluoren-2-ylmethyl)(methyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(9H-fluoren-2-ylmethyl)(methyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(9H-fluoren-2-ylmethyl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.66722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69087374
• LogD (pH = 7.4): 2.5718234
• Log P: 3.4960885
• 摩尔折射率: 140.8243 cm^3
• 极化性: 50.034157 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8