3-{3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-3-(piperidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine

• ChemBase编号: 854447
• 分子式: C25H30N6O2S
• 平均质量: 478.6097
• 单一同位素质量: 478.21509523
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C(=O)c1nc(sc1)C)C2)C(=O)N1CCCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H30N6O2S/c1-18-27-21(17-34-18)24(32)30-14-9-22-20(16-30)23(25(33)29-11-3-2-4-12-29)28-31(22)13-6-8-19-7-5-10-26-15-19/h5,7,10,15,17H,2-4,6,8-9,11-14,16H2,1H3
• InChIKey: KNTWEBZCNIJMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-3-(piperidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-3-(piperidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8162302
• LogD (pH = 7.4): 2.0912077
• Log P: 2.0967069
• 摩尔折射率: 143.4739 cm^3
• 极化性: 49.33409 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 1.57
• LOG S: -5.81
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6