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

• ChemBase编号: 767479
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C(=O)c1ncsc1)C2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscn1)CCCc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C24H28N6O2S/c31-23(20-16-33-17-26-20)29-13-8-21-19(15-29)22(24(32)28-10-2-1-3-11-28)27-30(21)12-5-7-18-6-4-9-25-14-18/h4,6,9,14,16-17H,1-3,5,7-8,10-13,15H2
• InChIKey: FPTVXADHXAJEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(piperidine-1-carbonyl)-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[3-(piperidine-1-carbonyl)-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-5-(1,3-thiazol-4-ylcarbonyl)-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): 1.6931679
• LogD (pH = 7.4): 1.968143
• Log P: 1.9736421
• 摩尔折射率: 139.0332 cm^3
• 极化性: 47.57923 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: 1.07
• LOG S: -5.29
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6