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

• ChemBase编号: 643568
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-4-26-14-18(12-23-26)21(27)25-11-5-10-24(20(15-25)16(2)3)13-17-6-8-19(22)9-7-17/h6-9,12,14,16,20H,4-5,10-11,13,15H2,1-3H3
• InChIKey: STBWBBOGBPZYII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66970164
• LogD (pH = 7.4): 2.4335568
• Log P: 3.1342309
• 摩尔折射率: 117.7407 cm^3
• 极化性: 40.196823 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: 2.53
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5