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

• ChemBase编号: 515615
• 分子式: C25H32ClN5O3
• 平均质量: 486.00628
• 单一同位素质量: 485.21936759
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Cl)ccc1)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Cl)CC(C)C
• InChI: InChI=1S/C25H32ClN5O3/c1-17(2)13-21(27-25(32)22-8-7-20(34-22)16-33-3)24-29-28-23-9-10-30(11-12-31(23)24)15-18-5-4-6-19(26)14-18/h4-8,14,17,21H,9-13,15-16H2,1-3H3,(H,27,32)
• InChIKey: JZHFGXMFENIHGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7003651
• LogD (pH = 7.4): 2.4517436
• Log P: 3.0774238
• 摩尔折射率: 134.0609 cm^3
• 极化性: 50.475395 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.59
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7