2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 690642
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nccc1)Cc1c(CNC(=O)CN2CCN(CCC2)C)cccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H27N5O/c1-22-9-5-10-23(13-12-22)16-19(25)20-14-17-6-2-3-7-18(17)15-24-11-4-8-21-24/h2-4,6-8,11H,5,9-10,12-16H2,1H3,(H,20,25)
• InChIKey: KYFCBCZDXFJIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.396012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1280186
• LogD (pH = 7.4): -0.38821688
• Log P: 0.86877185
• 摩尔折射率: 111.8357 cm^3
• 极化性: 38.594395 Å^3
• 极化表面积: 53.4 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: 0.83
• LOG S: -2.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6