1-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 367232
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C19H21FN4O/c20-15-2-4-16(5-3-15)24-11-1-10-23(12-13-24)14-17-6-7-19(25-17)18-8-9-21-22-18/h2-9H,1,10-14H2,(H,21,22)
• InChIKey: MMLPNKKYWDRYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.207291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20835671
• LogD (pH = 7.4): 1.936217
• Log P: 3.1730516
• 摩尔折射率: 96.9511 cm^3
• 极化性: 37.190407 Å^3
• 极化表面积: 48.3 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: 2.98
• LOG S: -3.22
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4