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

• ChemBase编号: 662919
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24FN5O/c1-14-20-17(22-21-14)7-8-18(25)24-10-2-9-23(11-12-24)13-15-3-5-16(19)6-4-15/h3-6H,2,7-13H2,1H3,(H,20,21,22)
• InChIKey: SMZKDDVHJBFQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.138633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25919142
• LogD (pH = 7.4): 1.3137496
• Log P: 1.4847611
• 摩尔折射率: 96.238 cm^3
• 极化性: 35.8673 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5