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

• ChemBase编号: 329766
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n2c(nn1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccco1)NC(=O)C)C
• InChI: InChI=1S/C24H29N5O3/c1-16(2)15-20(25-17(3)30)23-27-26-22-10-11-28(12-13-29(22)23)24(31)19-8-6-18(7-9-19)21-5-4-14-32-21/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,25,30)
• InChIKey: NQMJPBLIJHTXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[4-(furan-2-yl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: N-(1-{7-[4-(furan-2-yl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-(1-{7-[4-(2-furyl)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.809815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8271962
• LogD (pH = 7.4): 1.8272457
• Log P: 1.8272479
• 摩尔折射率: 122.6063 cm^3
• 极化性: 47.239075 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.78
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5