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

• ChemBase编号: 364366
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cc1cc(OC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-3-26-19-9-12-25(20(27)14-16-7-6-8-17(13-16)29-2)15-18(19)21(23-26)22(28)24-10-4-5-11-24/h6-8,13H,3-5,9-12,14-15H2,1-2H3
• InChIKey: NBHMDDQIDKAAMP-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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethanone
• 别名: 1-ethyl-5-[(3-methoxyphenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4237012
• LogD (pH = 7.4): 1.4237019
• Log P: 1.4237019
• 摩尔折射率: 123.0473 cm^3
• 极化性: 42.027714 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3