3-{5-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]thiophen-2-yl}-1H-pyrazole

• ChemBase编号: 751604
• 分子式: C19H23FN6S
• 平均质量: 386.4895232
• 单一同位素质量: 386.16889399
• SMILES: n12c(cc(n1)CN1C[C@H](CC1)F)CN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H23FN6S/c20-14-4-6-24(10-14)11-15-9-16-12-25(7-8-26(16)23-15)13-17-1-2-19(27-17)18-3-5-21-22-18/h1-3,5,9,14H,4,6-8,10-13H2,(H,21,22)/t14-/m0/s1
• InChIKey: BWXDAGFJMDEUNQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]thiophen-2-yl}-1H-pyrazole
• IUPAC传统名: 3-{5-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]thiophen-2-yl}-1H-pyrazole
• 别名: 2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.381206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93093103
• LogD (pH = 7.4): 2.182325
• Log P: 2.2343593
• 摩尔折射率: 116.3381 cm^3
• 极化性: 40.92348 Å^3
• 极化表面积: 52.98 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: 0.37
• LOG S: -1.33
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5