1-[(4-fluorophenyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438420
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20FN5O/c22-18-8-6-16(7-9-18)14-27-15-19(24-25-27)21(28)23-11-3-12-26-13-10-17-4-1-2-5-20(17)26/h1-2,4-10,13,15H,3,11-12,14H2,(H,23,28)
• InChIKey: QECDJUWHZJVKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[3-(indol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5316901
• LogD (pH = 7.4): 3.531672
• Log P: 3.5316904
• 摩尔折射率: 116.6881 cm^3
• 极化性: 40.42414 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.63
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7