1-[5-(dimethyl-1,3-thiazole-5-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 402262
• 分子式: C25H31N7O2S
• 平均质量: 493.62434
• 单一同位素质量: 493.22599427
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(nc(s1)C)C)C2)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1sc(nc1C)C)C(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H31N7O2S/c1-4-32-21-7-10-31(25(34)23-17(2)27-18(3)35-23)16-20(21)22(28-32)24(33)30-13-11-29(12-14-30)15-19-5-8-26-9-6-19/h5-6,8-9H,4,7,10-16H2,1-3H3
• InChIKey: PKRCAFMYGWMKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(dimethyl-1,3-thiazole-5-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(dimethyl-1,3-thiazole-5-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-(pyridin-4-ylmethyl)piperazine
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-ethyl-3-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16696076
• LogD (pH = 7.4): 0.5696756
• Log P: 0.59499764
• 摩尔折射率: 147.5222 cm^3
• 极化性: 50.857227 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.62
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4