1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 741128
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)CCc1cnccn1
• InChI: InChI=1S/C16H21N5O/c1-11(2)16-13-10-21(8-5-14(13)19-20-16)15(22)4-3-12-9-17-6-7-18-12/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20)
• InChIKey: FXWPZHFGMOZRBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4070635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26878986
• LogD (pH = 7.4): 0.26927474
• Log P: 0.26928097
• 摩尔折射率: 84.235 cm^3
• 极化性: 31.912498 Å^3
• 极化表面积: 74.77 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: -0.65
• LOG S: -2.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4