5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 345460
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N6O3/c1-5-24-22(30)21-18-14-28(23(31)20-11-15(2)25-27(20)3)10-9-19(18)29(26-21)13-16-7-6-8-17(12-16)32-4/h6-8,11-12H,5,9-10,13-14H2,1-4H3,(H,24,30)
• InChIKey: UBBPYCWEFBJCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylpyrazole-3-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0176474
• LogD (pH = 7.4): 1.0177658
• Log P: 1.0177674
• 摩尔折射率: 144.5432 cm^3
• 极化性: 45.12998 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -6.45
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4