1-{3,5-dimethyl-4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 577279
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H24N4O2/c1-9(2)16-13-8-22(7-6-14(13)20-21-16)18(24)15-10(3)17(12(5)23)19-11(15)4/h9,19H,6-8H2,1-5H3,(H,20,21)
• InChIKey: BHRBAVXYTFZSIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6760046
• LogD (pH = 7.4): 1.6764818
• Log P: 1.6764913
• 摩尔折射率: 95.5502 cm^3
• 极化性: 34.793243 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.15
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3