ethyl 1-(cyclopropylmethyl)-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 627678
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1Cc2c(OCC1)cccc2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CN1CCOc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-2-31-24(30)23-19-15-27(10-9-20(19)28(25-23)13-17-7-8-17)22(29)16-26-11-12-32-21-6-4-3-5-18(21)14-26/h3-6,17H,2,7-16H2,1H3
• InChIKey: YCCSDAZVDSGWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0328575
• LogD (pH = 7.4): 1.8793046
• Log P: 1.9140731
• 摩尔折射率: 131.9525 cm^3
• 极化性: 46.263966 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.63
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5