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

• ChemBase编号: 836367
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN4/c1-4-24-16(3)19(15(2)21-24)14-22-10-5-11-23(13-12-22)18-8-6-17(20)7-9-18/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: BIIVEGGAFTUSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.008285183
• LogD (pH = 7.4): 1.7371851
• Log P: 2.9711435
• 摩尔折射率: 109.6243 cm^3
• 极化性: 36.48972 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.22
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4