1-{3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 507436
• 分子式: C26H34N6O4
• 平均质量: 494.58596
• 单一同位素质量: 494.2641536
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)c1cc(N2C(=O)NCC2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H34N6O4/c1-18(2)6-10-32-22-7-9-30(17-21(22)23(28-32)25(34)29-12-14-36-15-13-29)24(33)19-4-3-5-20(16-19)31-11-8-27-26(31)35/h3-5,16,18H,6-15,17H2,1-2H3,(H,27,35)
• InChIKey: HSJBWFOLSSGDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0514014
• LogD (pH = 7.4): 1.051402
• Log P: 1.051402
• 摩尔折射率: 147.3231 cm^3
• 极化性: 50.842937 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.84
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5