1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 514372
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H24N4O2S/c26-21(20-14-17(22-23-20)16-27-18-6-2-1-3-7-18)25-10-5-9-24(11-12-25)15-19-8-4-13-28-19/h1-4,6-8,13-14H,5,9-12,15-16H2,(H,22,23)
• InChIKey: UOGKWUDMAREUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.084346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8547954
• LogD (pH = 7.4): 2.5457058
• Log P: 2.9925094
• 摩尔折射率: 111.6165 cm^3
• 极化性: 42.185646 Å^3
• 极化表面积: 61.46 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: 2.96
• LOG S: -4.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6