1-{2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 418139
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(n[nH]c1CCN(c1nc(N3CC(CC3)O)ccn1)C2)c1sccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1cccs1
• InChI: InChI=1S/C18H20N6OS/c25-12-4-7-23(10-12)16-3-6-19-18(20-16)24-8-5-14-13(11-24)17(22-21-14)15-2-1-9-26-15/h1-3,6,9,12,25H,4-5,7-8,10-11H2,(H,21,22)
• InChIKey: KQSXWPCLSRDOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[3-(thiophen-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[3-(2-thienyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.875215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2433122
• LogD (pH = 7.4): 2.2640166
• Log P: 2.3672357
• 摩尔折射率: 103.9495 cm^3
• 极化性: 38.809696 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 3