4-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 446803
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C19H17FN4O/c20-18-7-2-1-6-17(18)15-8-9-23(11-15)19(25)14-4-3-5-16(10-14)24-12-21-22-13-24/h1-7,10,12-13,15H,8-9,11H2
• InChIKey: DJZBKPKZTVADEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1,2,4-triazole
• 别名: 4-(3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1210914
• LogD (pH = 7.4): 2.1212256
• Log P: 2.1212273
• 摩尔折射率: 105.4184 cm^3
• 极化性: 35.252113 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3