methyl 3-(1-methyl-3-propyl-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: 838004
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1ncccc1)C(=O)OC
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccccn1
• InChI: InChI=1S/C25H29N5O5/c1-4-7-17-14-20(28(2)27-17)24(32)29-11-9-19-23(25(33)34-3)21(15-22(31)30(19)13-12-29)35-16-18-8-5-6-10-26-18/h5-6,8,10,14-15H,4,7,9,11-13,16H2,1-3H3
• InChIKey: OOTBQRKCZXMXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-methyl-3-propyl-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-propylpyrazole-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-[(1-methyl-3-propyl-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): 0.8066909
• LogD (pH = 7.4): 0.81455314
• Log P: 0.81465435
• 摩尔折射率: 141.8153 cm^3
• 极化性: 48.7664 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: 1.23
• LOG S: -5.17
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5