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

• ChemBase编号: 468545
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C18H22ClFN4O/c19-16-12-21-24(14-16)8-5-18(25)23-7-2-6-22(9-10-23)13-15-3-1-4-17(20)11-15/h1,3-4,11-12,14H,2,5-10,13H2
• InChIKey: GPZGYKMZOUESSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(3-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2917117
• LogD (pH = 7.4): 1.8598512
• Log P: 2.1348104
• 摩尔折射率: 107.9103 cm^3
• 极化性: 36.90123 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5