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

• ChemBase编号: 523893
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O/c1-11(2)18-15-10-23(9-8-16(15)19-20-18)17(24)7-6-14-12(3)21-22(5)13(14)4/h11H,6-10H2,1-5H3,(H,19,20)
• InChIKey: NMWKNQHCOJHPOP-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-isopropyl-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5864946
• LogD (pH = 7.4): 1.5894635
• Log P: 1.5895014
• 摩尔折射率: 107.6172 cm^3
• 极化性: 35.79474 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: 2.14
• LOG S: -3.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4