2-methoxy-1-(4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 705922
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)COC)CCN(Cc2ccc(Cn3nccc3)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-25-16-19(24)22-10-3-9-21(12-13-22)14-17-4-6-18(7-5-17)15-23-11-2-8-20-23/h2,4-8,11H,3,9-10,12-16H2,1H3
• InChIKey: OLNSIYQXBLUBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3096571
• LogD (pH = 7.4): 0.43412963
• Log P: 1.0268278
• 摩尔折射率: 109.7568 cm^3
• 极化性: 37.757874 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6