1-(cyclopropylmethyl)-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 839593
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H23FN4O2/c20-15-2-1-3-17(10-15)26-13-16-11-18(22-21-16)19(25)24-8-6-23(7-9-24)12-14-4-5-14/h1-3,10-11,14H,4-9,12-13H2,(H,21,22)
• InChIKey: YGCXYDNKKVTBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.082266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.353825
• LogD (pH = 7.4): 1.9320112
• Log P: 2.2184744
• 摩尔折射率: 97.407 cm^3
• 极化性: 36.58464 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6