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

• ChemBase编号: 337249
• 分子式: C24H30ClN5O2
• 平均质量: 455.9803
• 单一同位素质量: 455.20880291
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl)NC(=O)C)C
• InChI: InChI=1S/C24H30ClN5O2/c1-16(2)14-21(26-17(3)31)24-28-27-23-10-11-29(12-13-30(23)24)15-20-8-9-22(32-20)18-4-6-19(25)7-5-18/h4-9,16,21H,10-15H2,1-3H3,(H,26,31)
• InChIKey: IGBTXUOQRFSGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-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-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]acetamide
• 别名: N-[1-(7-{[5-(4-chlorophenyl)-2-furyl]methyl}-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: 12.923399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5214994
• LogD (pH = 7.4): 2.286407
• Log P: 2.994698
• 摩尔折射率: 126.9595 cm^3
• 极化性: 49.47766 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.7
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6