5-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxypyrimidine

• ChemBase编号: 444134
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12CN(C(=O)c3cnc(nc3)OC)CCc1[nH]nc2CCC1CCCC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCc2c(C1)c(CCC1CCCC1)n[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-26-19-20-10-14(11-21-19)18(25)24-9-8-17-15(12-24)16(22-23-17)7-6-13-4-2-3-5-13/h10-11,13H,2-9,12H2,1H3,(H,22,23)
• InChIKey: UZVHBGMJGMMXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxypyrimidine
• IUPAC传统名: 5-[3-(2-cyclopentylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methoxypyrimidine
• 别名: 3-(2-cyclopentylethyl)-5-[(2-methoxypyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.44999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0615778
• LogD (pH = 7.4): 2.0621543
• Log P: 2.0621617
• 摩尔折射率: 99.9696 cm^3
• 极化性: 37.20285 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.1
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5