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

• ChemBase编号: 372925
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1n[nH]c3c1CCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1CCC2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H32N6O3/c1-15(2)6-9-29-19-7-8-28(22(30)20-16-4-3-5-18(16)24-25-20)14-17(19)21(26-29)23(31)27-10-12-32-13-11-27/h15H,3-14H2,1-2H3,(H,24,25)
• InChIKey: VTBSWMNEIQSCKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.921563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.692829
• LogD (pH = 7.4): 1.6928333
• Log P: 1.6928335
• 摩尔折射率: 133.9679 cm^3
• 极化性: 45.178047 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.05
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4