2-(1H-pyrazol-1-ylmethyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-oxazepane

• ChemBase编号: 677049
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(sc(cc1)CN1CC(Cn2nccc2)OCCC1)c1n[nH]cc1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5OS/c1-6-19-22(9-1)12-14-11-21(8-2-10-23-14)13-15-3-4-17(24-15)16-5-7-18-20-16/h1,3-7,9,14H,2,8,10-13H2,(H,18,20)
• InChIKey: RYCKNDBUJJAZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-oxazepane
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52241623
• LogD (pH = 7.4): 1.2395958
• Log P: 2.2922971
• 摩尔折射率: 106.3288 cm^3
• 极化性: 37.453213 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.75
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5