4-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 816987
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)CC=C)C1)CC1CCCCC1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-9-24-13-16(12-20(24)26)21(27)25-10-8-18-17(14-25)19(23-22-18)11-15-6-4-3-5-7-15/h2,15-16H,1,3-14H2,(H,22,23)
• InChIKey: RHNNMLQUQYVANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[3-(cyclohexylmethyl)-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: 14.434385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5871446
• LogD (pH = 7.4): 1.5876902
• Log P: 1.5876973
• 摩尔折射率: 105.9851 cm^3
• 极化性: 40.194885 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5