1-(4-{[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 409591
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(sc1)C(=O)C)CC1CCCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-13(23)19-9-15(12-24-19)10-22-7-6-17-16(11-22)18(21-20-17)8-14-4-2-3-5-14/h9,12,14H,2-8,10-11H2,1H3,(H,20,21)
• InChIKey: KEPXDGWPPUTATA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3795533
• LogD (pH = 7.4): 3.109039
• Log P: 3.1339219
• 摩尔折射率: 99.2587 cm^3
• 极化性: 37.450825 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.93
• LOG S: -4.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5