methyl 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 530398
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(n[nH]c1CCN(C2)CC1Cc2c(OCC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-24-19(23)18-15-12-22(8-6-16(15)20-21-18)11-13-7-9-25-17-5-3-2-4-14(17)10-13/h2-5,13H,6-12H2,1H3,(H,20,21)
• InChIKey: RLOAMCPVERPXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.905058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20964827
• LogD (pH = 7.4): 1.8946512
• Log P: 2.3308136
• 摩尔折射率: 96.4107 cm^3
• 极化性: 36.490887 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.0
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4