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

• ChemBase编号: 403604
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(c1)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1cc2c(n1)cccc2)CC1CC1
• InChI: InChI=1S/C22H26N6O2/c1-2-23-22(30)21-17-13-26(10-9-19(17)28(25-21)11-15-7-8-15)20(29)14-27-12-16-5-3-4-6-18(16)24-27/h3-6,12,15H,2,7-11,13-14H2,1H3,(H,23,30)
• InChIKey: DXRDNYKBNYAJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(2H-indazol-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[2-(indazol-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(2H-indazol-2-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3758832
• LogD (pH = 7.4): 1.3758987
• Log P: 1.3758991
• 摩尔折射率: 135.847 cm^3
• 极化性: 43.814423 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.54
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5