3-({4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 431356
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(Cc2cnccc2)CC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H29N5/c1-15(2)20-18-14-25(11-7-19(18)22-23-20)17-5-9-24(10-6-17)13-16-4-3-8-21-12-16/h3-4,8,12,15,17H,5-7,9-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: CJFPWSYQXYIGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-[(4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-isopropyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7840303
• LogD (pH = 7.4): 0.5938803
• Log P: 1.8585138
• 摩尔折射率: 103.2853 cm^3
• 极化性: 39.369568 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -0.72
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4