3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 317586
• 分子式: C24H27N7O3S
• 平均质量: 493.58128
• 单一同位素质量: 493.18960876
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(nsn3)cc1)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H27N7O3S/c1-34-21-15-22(32)31-13-12-29(16-17-4-5-18-19(14-17)28-35-27-18)11-6-20(31)23(21)24(33)25-7-2-9-30-10-3-8-26-30/h3-5,8,10,14-15H,2,6-7,9,11-13,16H2,1H3,(H,25,33)
• InChIKey: YOGXCKRVGCJXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-7-oxo-N-[3-(pyrazol-1-yl)propyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.134224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.51515865
• LogD (pH = 7.4): 0.63593644
• Log P: 0.716126
• 摩尔折射率: 147.2424 cm^3
• 极化性: 51.53283 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.34
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 7