1-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 689632
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c([nH]nc2CCC(C)C)CCN(C1)C(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)7-8-19-18-14-26(10-9-20(18)24-23-19)22(27)15-25-11-12-28-21-6-4-3-5-17(21)13-25/h3-6,16H,7-15H2,1-2H3,(H,23,24)
• InChIKey: TZPYTQHPLBTFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4930443
• LogD (pH = 7.4): 2.427409
• Log P: 2.471747
• 摩尔折射率: 111.3616 cm^3
• 极化性: 42.5346 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5