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

• ChemBase编号: 459866
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1)C)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N6O2/c1-5-24-23(30)22-20-15-28(14-18-12-25-27(3)16(18)2)10-9-21(20)29(26-22)13-17-7-6-8-19(11-17)31-4/h6-8,11-12H,5,9-10,13-15H2,1-4H3,(H,24,30)
• InChIKey: PYARJBAWUWSUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(1,5-dimethylpyrazol-4-yl)methyl]-N-ethyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 14.110144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5318977
• LogD (pH = 7.4): 1.7204669
• Log P: 1.8093618
• 摩尔折射率: 144.8948 cm^3
• 极化性: 45.54287 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.99
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5