N-(1-ethyl-1H-pyrazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 676912
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: C(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)Nc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)NC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5O/c1-4-27-14-19(12-23-27)24-21(28)26-11-5-10-25(20(15-26)16(2)3)13-17-6-8-18(22)9-7-17/h6-9,12,14,16,20H,4-5,10-11,13,15H2,1-3H3,(H,24,28)
• InChIKey: ADSJZFPWVHHOFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.308352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58745164
• LogD (pH = 7.4): 2.3610535
• Log P: 3.1877553
• 摩尔折射率: 122.202 cm^3
• 极化性: 41.538315 Å^3
• 极化表面积: 53.4 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: 3.01
• LOG S: -4.6
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5