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

• ChemBase编号: 453372
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1nc3n(c1)cccc3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1nc2n(c1)cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H30N6O3/c1-17(2)6-10-30-20-7-9-29(23(31)19-16-28-8-4-3-5-21(28)25-19)15-18(20)22(26-30)24(32)27-11-13-33-14-12-27/h3-5,8,16-17H,6-7,9-15H2,1-2H3
• InChIKey: MQVSXPCISLYORV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3986938
• LogD (pH = 7.4): 1.4031172
• Log P: 1.4031739
• 摩尔折射率: 137.2462 cm^3
• 极化性: 46.663517 Å^3
• 极化表面积: 84.97 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: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.5
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4