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

• ChemBase编号: 575286
• 分子式: C26H33N7O2
• 平均质量: 475.58592
• 单一同位素质量: 475.26957333
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C(=O)c1n(nc(c1)C)C)C2)C(=O)N1CCCCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C26H33N7O2/c1-19-16-23(30(2)28-19)25(34)32-15-10-22-21(18-32)24(26(35)31-12-4-3-5-13-31)29-33(22)14-7-9-20-8-6-11-27-17-20/h6,8,11,16-17H,3-5,7,9-10,12-15,18H2,1-2H3
• InChIKey: ZYDKSRTYDYRSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(1,3-dimethyl-1H-pyrazole-5-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-(2,5-dimethylpyrazole-3-carbonyl)-3-(piperidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-5-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): 1.1276373
• LogD (pH = 7.4): 1.4027297
• Log P: 1.4082304
• 摩尔折射率: 157.5692 cm^3
• 极化性: 50.103756 Å^3
• 极化表面积: 89.15 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: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -6.25
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6