1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane

• ChemBase编号: 331632
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H24FN5O/c20-15-4-2-14(3-5-15)12-24-8-1-9-25(11-10-24)19(26)18-17-16(6-7-21-18)22-13-23-17/h2-5,13,18,21H,1,6-12H2,(H,22,23)
• InChIKey: BNUKSSXXCXZNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane
• 别名: 4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.119098
• LogD (pH = 7.4): 0.32082048
• Log P: 0.6347666
• 摩尔折射率: 98.3763 cm^3
• 极化性: 37.539375 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3