methyl 3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 328551
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C26H31N5O5/c1-17(2)13-19-14-21(29(3)28-19)25(33)30-10-8-20-24(26(34)35-4)22(15-23(32)31(20)12-11-30)36-16-18-7-5-6-9-27-18/h5-7,9,14-15,17H,8,10-13,16H2,1-4H3
• InChIKey: YMWMCSWVZJESHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0937146
• LogD (pH = 7.4): 1.1015723
• Log P: 1.1016735
• 摩尔折射率: 146.3639 cm^3
• 极化性: 50.599506 Å^3
• 极化表面积: 106.86 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: 0
• Log P: 1.62
• LOG S: -5.46
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 6