1-(cyclopropylmethyl)-N-ethyl-5-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 738010
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c(=O)[nH]c2c(c1)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2ccccc2[nH]c1=O)CC1CC1
• InChI: InChI=1S/C23H27N5O2/c1-2-24-23(30)21-18-14-27(10-9-20(18)28(26-21)12-15-7-8-15)13-17-11-16-5-3-4-6-19(16)25-22(17)29/h3-6,11,15H,2,7-10,12-14H2,1H3,(H,24,30)(H,25,29)
• InChIKey: ZNCVPPGRYDQWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.450501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44107383
• LogD (pH = 7.4): 1.7700833
• Log P: 1.9017415
• 摩尔折射率: 130.245 cm^3
• 极化性: 43.7205 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.37
• LOG S: -4.86
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5