N-cyclopentyl-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

• ChemBase编号: 494169
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NC1CCCC1)C)C(C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(n[nH]2)C(C)C)C)NC1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-11(2)16-14-10-21(9-8-15(14)19-20-16)12(3)17(22)18-13-6-4-5-7-13/h11-13H,4-10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: CUYUBRSJUABGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanamide
• 别名: N-cyclopentyl-2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.653937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91538393
• LogD (pH = 7.4): 2.0635574
• Log P: 2.14309
• 摩尔折射率: 89.0891 cm^3
• 极化性: 34.030643 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4