1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 406435
• 分子式: C19H26ClFN4
• 平均质量: 364.8879432
• 单一同位素质量: 364.18300275
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCN(CC1)Cc1ccccc1F)Cl)C
• InChI: InChI=1S/C19H26ClFN4/c1-3-18-16(19(20)23(2)22-18)14-25-10-6-9-24(11-12-25)13-15-7-4-5-8-17(15)21/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: TUIDXHBGWXADAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-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): 0.6872261
• LogD (pH = 7.4): 2.4718418
• Log P: 3.2677183
• 摩尔折射率: 113.2729 cm^3
• 极化性: 38.8639 Å^3
• 极化表面积: 24.3 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: 3.04
• LOG S: -3.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5