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

• ChemBase编号: 543236
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)NC(=O)c1cocc1)C
• InChI: InChI=1S/C25H33N5O2/c1-17(2)20-7-5-19(6-8-20)15-29-11-9-22-27-28-24(30(22)13-12-29)23(18(3)4)26-25(31)21-10-14-32-16-21/h5-8,10,14,16-18,23H,9,11-13,15H2,1-4H3,(H,26,31)
• InChIKey: RLJNOXRDVYBBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]furan-3-carboxamide
• IUPAC传统名: N-(1-{7-[(4-isopropylphenyl)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-isopropylbenzyl)-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

• 质子供体: 1
• LogD (pH = 5.5): 1.1682128
• LogD (pH = 7.4): 2.9326165
• Log P: 3.6359944
• 摩尔折射率: 127.4468 cm^3
• 极化性: 47.806915 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
• Acid pKa: 13.993315
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.12
• LOG S: -4.91
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6