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

• ChemBase编号: 554522
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)C)C(=O)NC1CCCC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)CC
• InChI: InChI=1S/C19H31N5O2/c1-4-24(5-2)17(25)13-23-11-10-16-15(12-23)18(21-22(16)3)19(26)20-14-8-6-7-9-14/h14H,4-13H2,1-3H3,(H,20,26)
• InChIKey: XTFYSGFCINKYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034869708
• LogD (pH = 7.4): 0.6955967
• Log P: 0.7205681
• 摩尔折射率: 114.0153 cm^3
• 极化性: 38.734604 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.34
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4