N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 581550
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25N5O3S/c1-4-23-21(28)20-17-12-26(22(29)18-13-31-14(2)24-18)9-8-19(17)27(25-20)11-15-6-5-7-16(10-15)30-3/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,23,28)
• InChIKey: DQHPSHUZHCZYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7062403
• LogD (pH = 7.4): 1.7062438
• Log P: 1.7062439
• 摩尔折射率: 130.4479 cm^3
• 极化性: 44.365967 Å^3
• 极化表面积: 89.35 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: 1.92
• LOG S: -5.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4