4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 462382
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-5-19-16(4)21(25-24-19)22(28)27-12-6-11-26(20(14-27)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3,(H,24,25)
• InChIKey: CPCNUJGRTRAAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 11.706003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4081236
• LogD (pH = 7.4): 3.1767468
• Log P: 3.9190755
• 摩尔折射率: 111.9132 cm^3
• 极化性: 41.961697 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5