N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 727632
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(NC(=O)N2CCN(CCC2)C)n(ncc1)Cc1c(Cl)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccnn1Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN5O/c1-21-9-4-10-22(12-11-21)17(24)20-16-7-8-19-23(16)13-14-5-2-3-6-15(14)18/h2-3,5-8H,4,9-13H2,1H3,(H,20,24)
• InChIKey: DMHMEDVLSCHIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]pyrazol-3-yl}-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-1H-pyrazol-5-yl]-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.202638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40890768
• LogD (pH = 7.4): 1.3573852
• Log P: 2.077511
• 摩尔折射率: 107.8807 cm^3
• 极化性: 36.39524 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3