1-[2-(dimethylamino)ethyl]-4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 502220
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)CCN(C)C)C1)C(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)17-14-11-23(6-5-15(14)19-20-17)18(25)13-9-16(24)22(10-13)8-7-21(3)4/h12-13H,5-11H2,1-4H3,(H,19,20)
• InChIKey: AOWWRYUVLYGEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0386517
• LogD (pH = 7.4): -1.2828574
• Log P: -0.18348965
• 摩尔折射率: 98.2656 cm^3
• 极化性: 37.17715 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.1
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5