1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 460690
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C21H30FN5O/c1-15(2)19-14-27(21(28)10-9-20-23-16(3)24-25-20)12-4-11-26(19)13-17-5-7-18(22)8-6-17/h5-8,15,19H,4,9-14H2,1-3H3,(H,23,24,25)
• InChIKey: DJKZALDHJAEYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.184615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19326888
• LogD (pH = 7.4): 1.9779503
• Log P: 2.5882149
• 摩尔折射率: 109.6524 cm^3
• 极化性: 41.37615 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6