1-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepane-2-carboxamide

• ChemBase编号: 483724
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nccc1)Cc1c(CNC(=O)C2N(C)CCCCC2)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-22-12-6-2-3-10-18(22)19(24)20-14-16-8-4-5-9-17(16)15-23-13-7-11-21-23/h4-5,7-9,11,13,18H,2-3,6,10,12,14-15H2,1H3,(H,20,24)
• InChIKey: BMBHKICHOGHYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.338488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1888386
• LogD (pH = 7.4): 1.5852765
• Log P: 2.4685836
• 摩尔折射率: 107.4085 cm^3
• 极化性: 37.068493 Å^3
• 极化表面积: 50.16 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: 1.77
• LOG S: -3.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5