1-[(2-ethyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-3-yl)methyl]pyrrolidine

• ChemBase编号: 768854
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12CN(C(=O)c3oc(c(c3)CN3CCCC3)CC)CCc1[nH]nc2CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C20H28N4O2/c1-3-16-15-13-24(10-7-17(15)22-21-16)20(25)19-11-14(18(4-2)26-19)12-23-8-5-6-9-23/h11H,3-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: PBOWJUIXEPBBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-3-yl)methyl]pyrrolidine
• IUPAC传统名: 1-[(2-ethyl-5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-3-yl)methyl]pyrrolidine
• 别名: 3-ethyl-5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5883824
• LogD (pH = 7.4): 1.1852006
• Log P: 1.9925141
• 摩尔折射率: 103.894 cm^3
• 极化性: 38.443832 Å^3
• 极化表面积: 65.37 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: 2.37
• LOG S: -3.82
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5