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

• ChemBase编号: 462417
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)C(COC)C)C(=O)N1CCCCC1
• Canonical SMILES: COCC(N1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H35N5O2/c1-19(18-31-2)28-15-10-22-21(17-28)23(24(30)27-12-4-3-5-13-27)26-29(22)14-7-9-20-8-6-11-25-16-20/h6,8,11,16,19H,3-5,7,9-10,12-15,17-18H2,1-2H3
• InChIKey: LDCLDTYOKHYPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-3-(piperidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 5-(2-methoxy-1-methylethyl)-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): 0.1987686
• LogD (pH = 7.4): 1.9846503
• Log P: 2.2175298
• 摩尔折射率: 134.7174 cm^3
• 极化性: 46.820522 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7