4-(4-chloro-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 850456
• 分子式: C19H24ClFN4O
• 平均质量: 378.8714632
• 单一同位素质量: 378.16226731
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(c[nH]n1)Cl
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C19H24ClFN4O/c1-13(2)17-12-25(19(26)18-16(20)10-22-23-18)9-3-8-24(17)11-14-4-6-15(21)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: QHTDAIAUVODYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(4-chloro-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.115058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3137573
• LogD (pH = 7.4): 3.0553079
• Log P: 3.643642
• 摩尔折射率: 102.2089 cm^3
• 极化性: 38.547276 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 52.23 Å^2