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

• ChemBase编号: 533115
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c12c(n[nH]c1CCN(C2)CC1CN(CCC1)CC)C(C)C
• Canonical SMILES: CCN1CCCC(C1)CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C17H30N4/c1-4-20-8-5-6-14(10-20)11-21-9-7-16-15(12-21)17(13(2)3)19-18-16/h13-14H,4-12H2,1-3H3,(H,18,19)
• InChIKey: PGKFBXWBVZKJJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.320136
• LogD (pH = 7.4): -0.11673006
• Log P: 2.2106786
• 摩尔折射率: 90.2974 cm^3
• 极化性: 34.360565 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.76
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4