N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 608555
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1(c2cc(C(=O)N(Cc3[nH]c4c(c3)cc(cc4)F)C)ccc2)cnnc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C19H16FN5O/c1-24(10-16-8-14-7-15(20)5-6-18(14)23-16)19(26)13-3-2-4-17(9-13)25-11-21-22-12-25/h2-9,11-12,23H,10H2,1H3
• InChIKey: BIMQXQOMIOTIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9597534
• LogD (pH = 7.4): 1.9598875
• Log P: 1.9598893
• 摩尔折射率: 108.8874 cm^3
• 极化性: 37.488983 Å^3
• 极化表面积: 66.81 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: 1.38
• LOG S: -2.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4