1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 449079
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1ccn(c1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-3-25-17-7-11-24(18(26)12-15-6-10-22(2)13-15)14-16(17)19(21-25)20(27)23-8-4-5-9-23/h6,10,13H,3-5,7-9,11-12,14H2,1-2H3
• InChIKey: ZENAYTHTRCWXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-ethyl-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88493264
• LogD (pH = 7.4): 0.8849333
• Log P: 0.8849333
• 摩尔折射率: 116.2396 cm^3
• 极化性: 38.982883 Å^3
• 极化表面积: 63.37 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.27
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3