2-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypyrazine

• ChemBase编号: 414976
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(n[nH]c2CCN(C1)c1c(nccn1)OC)CC1CCCCC1
• Canonical SMILES: COc1nccnc1N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-24-18-17(19-8-9-20-18)23-10-7-15-14(12-23)16(22-21-15)11-13-5-3-2-4-6-13/h8-9,13H,2-7,10-12H2,1H3,(H,21,22)
• InChIKey: LLDGRSSYLFJQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypyrazine
• IUPAC传统名: 2-[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypyrazine
• 别名: 3-(cyclohexylmethyl)-5-(3-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.751702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8690214
• LogD (pH = 7.4): 2.870489
• Log P: 2.8705077
• 摩尔折射率: 95.2293 cm^3
• 极化性: 35.401527 Å^3
• 极化表面积: 66.93 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: 4.38
• LOG S: -5.33
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4