3-[5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 794297
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(C#CCO)cc1)C1CCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H21N3OS/c22-10-2-5-14-6-7-15(23-14)11-21-9-8-17-16(12-21)18(20-19-17)13-3-1-4-13/h6-7,13,22H,1,3-4,8-12H2,(H,19,20)
• InChIKey: HWHDBUCUSNSOPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89197284
• LogD (pH = 7.4): 2.4836466
• Log P: 2.782038
• 摩尔折射率: 91.9117 cm^3
• 极化性: 35.06487 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.36
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5