3-{5-[(3-methoxypyrrolidin-1-yl)methyl]thiophen-2-yl}-1H-pyrazole

• ChemBase编号: 523440
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(sc(cc1)CN1CC(CC1)OC)c1n[nH]cc1
• Canonical SMILES: COC1CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C13H17N3OS/c1-17-10-5-7-16(8-10)9-11-2-3-13(18-11)12-4-6-14-15-12/h2-4,6,10H,5,7-9H2,1H3,(H,14,15)
• InChIKey: XXFJNCFSKTUDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methoxypyrrolidin-1-yl)methyl]thiophen-2-yl}-1H-pyrazole
• IUPAC传统名: 3-{5-[(3-methoxypyrrolidin-1-yl)methyl]thiophen-2-yl}-1H-pyrazole
• 别名: 3-{5-[(3-methoxypyrrolidin-1-yl)methyl]-2-thienyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94969267
• LogD (pH = 7.4): 0.76098657
• Log P: 2.062716
• 摩尔折射率: 73.3364 cm^3
• 极化性: 29.289324 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4