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

• ChemBase编号: 419016
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2c(ncc2)C(C)C)C)C1)C1CCC1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H27N5O/c1-12(2)18-20-8-10-24(18)13(3)19(25)23-9-7-16-15(11-23)17(22-21-16)14-5-4-6-14/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,21,22)
• InChIKey: TVUUTDONVWQNPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2966585
• LogD (pH = 7.4): 2.1151607
• Log P: 2.247776
• 摩尔折射率: 97.9349 cm^3
• 极化性: 37.074993 Å^3
• 极化表面积: 66.81 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: 2.18
• LOG S: -3.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4