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

• ChemBase编号: 756275
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2/c1-26-19(25)7-10-24-15-16(13-21-24)14-22-8-2-9-23(12-11-22)18-5-3-17(20)4-6-18/h3-6,13,15H,2,7-12,14H2,1H3
• InChIKey: IVWDKCANXJTUML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48029724
• LogD (pH = 7.4): 1.2938219
• Log P: 2.1442943
• 摩尔折射率: 110.6876 cm^3
• 极化性: 37.523724 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7