3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 745322
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)n[nH]c1=O)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(=O)[nH]nc1c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C16H16FN5O/c1-9(10-4-6-12(17)7-5-10)22-15(20-21-16(22)23)14-8-13(18-19-14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,18,19)(H,21,23)/t9-/m1/s1
• InChIKey: QRCKBLZWQRYVLS-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(5-cyclopropyl-2H-pyrazol-3-yl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.589333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9368634
• LogD (pH = 7.4): 2.934409
• Log P: 2.9370937
• 摩尔折射率: 83.5362 cm^3
• 极化性: 30.860437 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 3.12
• LOG S: -4.15
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4