methyl 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 624838
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1nc(cc1C)C)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H31N5O5/c1-18-16-19(2)31(28-18)12-8-23(32)29-11-7-21-25(26(34)35-3)22(17-24(33)30(21)14-13-29)36-15-9-20-6-4-5-10-27-20/h4-6,10,16-17H,7-9,11-15H2,1-3H3
• InChIKey: KXVQRHCNUFQUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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): 0.05255095
• LogD (pH = 7.4): 0.240488
• Log P: 0.2435359
• 摩尔折射率: 146.0868 cm^3
• 极化性: 50.733395 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.22
• LOG S: -5.2
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 8