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

• ChemBase编号: 462535
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)N)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)CCC(=O)N)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)11-24-16-7-9-23(10-8-17(20)25)12-15(16)18(22-24)19(26)21-14-5-3-4-6-14/h13-14H,3-12H2,1-2H3,(H2,20,25)(H,21,26)
• InChIKey: MYUDISGVVYBFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-carbamoylethyl)-N-cyclopentyl-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-carbamoylethyl)-N-cyclopentyl-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-amino-3-oxopropyl)-N-cyclopentyl-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88639814
• LogD (pH = 7.4): 0.7227604
• Log P: 1.040916
• 摩尔折射率: 113.1683 cm^3
• 极化性: 38.734436 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.4
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6