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

• ChemBase编号: 665285
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H28N4O3/c1-26-19-10-11-27(23(29)16-12-15-6-2-5-9-20(15)30-14-16)13-18(19)21(25-26)22(28)24-17-7-3-4-8-17/h2,5-6,9,16-17H,3-4,7-8,10-14H2,1H3,(H,24,28)
• InChIKey: RXAIZMWIGOZSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.112447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0174823
• LogD (pH = 7.4): 2.017483
• Log P: 2.017483
• 摩尔折射率: 124.9631 cm^3
• 极化性: 43.14412 Å^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.79