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

• ChemBase编号: 371270
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1[nH]nc(c1)CC(C)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C25H29N5O5/c1-16(2)11-18-12-19(28-27-18)24(32)29-8-6-20-23(25(33)34-3)21(13-22(31)30(20)10-9-29)35-15-17-5-4-7-26-14-17/h4-5,7,12-14,16H,6,8-11,15H2,1-3H3,(H,27,28)
• InChIKey: ATCCNBBGVZFIGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.751716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8366486
• LogD (pH = 7.4): 0.89382404
• Log P: 0.8965255
• 摩尔折射率: 131.6701 cm^3
• 极化性: 48.843197 Å^3
• 极化表面积: 117.72 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.5
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 6