3-{2-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 769192
• 分子式: C25H31N5O5
• 平均质量: 481.54414
• 单一同位素质量: 481.23251912
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)Cn1c(=O)oc2c1cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)Cn1c(=O)oc2c1cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H31N5O5/c1-17(2)7-10-30-19-8-9-28(15-18(19)23(26-30)24(32)27-11-13-34-14-12-27)22(31)16-29-20-5-3-4-6-21(20)35-25(29)33/h3-6,17H,7-16H2,1-2H3
• InChIKey: UOPRMTGIHBQHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142008
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2738667
• LogD (pH = 7.4): 1.2738672
• Log P: 1.2738672
• 摩尔折射率: 139.8903 cm^3
• 极化性: 48.772762 Å^3
• 极化表面积: 97.21 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: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.34
• 极化表面积: 102.81 Å^2
• 可自由旋转的化学键: 5