N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 326718
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1nnn(c1)CCN1CCCCC1)C
• InChI: InChI=1S/C20H25FN6O/c1-25(13-17-12-15-11-16(21)5-6-18(15)22-17)20(28)19-14-27(24-23-19)10-9-26-7-3-2-4-8-26/h5-6,11-12,14,22H,2-4,7-10,13H2,1H3
• InChIKey: POMMULQFJJWHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48373538
• LogD (pH = 7.4): 1.2507867
• Log P: 2.4590216
• 摩尔折射率: 117.7723 cm^3
• 极化性: 40.84567 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.93
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6