1-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 497900
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COCC1OCCCC1)C1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCCC1)COCC1CCCCO1
• InChI: InChI=1S/C19H29N3O3/c23-18(13-24-12-15-7-3-4-10-25-15)22-9-8-17-16(11-22)19(21-20-17)14-5-1-2-6-14/h14-15H,1-13H2,(H,20,21)
• InChIKey: UAPSRXLBVMDITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 3-cyclopentyl-5-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.37254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6658174
• LogD (pH = 7.4): 1.6662434
• Log P: 1.6662489
• 摩尔折射率: 96.3586 cm^3
• 极化性: 36.94441 Å^3
• 极化表面积: 67.45 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: 1.74
• LOG S: -3.22
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5