N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 375594
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C25H33N5O3/c1-16(2)23(26-25(31)20-9-13-33-15-20)24-28-27-22-8-10-29(11-12-30(22)24)14-19-6-7-21(32-5)18(4)17(19)3/h6-7,9,13,15-16,23H,8,10-12,14H2,1-5H3,(H,26,31)
• InChIKey: URIUKDCLGFGAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• IUPAC传统名: N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• 别名: N-{1-[7-(4-methoxy-2,3-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8736367
• LogD (pH = 7.4): 2.6266186
• Log P: 3.2601569
• 摩尔折射率: 129.8016 cm^3
• 极化性: 48.419346 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5