methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 719367
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(CN2CCN(c3ccc(cc3)F)CCC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2/c1-24-17(23)16-13(11-19-20-16)12-21-7-2-8-22(10-9-21)15-5-3-14(18)4-6-15/h3-6,11H,2,7-10,12H2,1H3,(H,19,20)
• InChIKey: KNDQXNKLRZEFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6427381
• LogD (pH = 7.4): 2.133737
• Log P: 2.3490553
• 摩尔折射率: 91.5718 cm^3
• 极化性: 33.84332 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.93
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5