N-cyclopentyl-5-(furan-2-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 698795
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1occc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccco1)C)NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-21-16-8-9-22(11-14-7-4-10-24-14)12-15(16)17(20-21)18(23)19-13-5-2-3-6-13/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,23)
• InChIKey: RFIUTEVPYRYHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(furan-2-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(furan-2-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(2-furylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4263382
• LogD (pH = 7.4): 1.590205
• Log P: 1.6732792
• 摩尔折射率: 103.8214 cm^3
• 极化性: 34.771633 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.73
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4