N-(2-methyl-1-{7-[(2-methylphenyl)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: 325009
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1c(C)cccc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(c1ccoc1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C23H29N5O2/c1-16(2)21(24-23(29)19-9-13-30-15-19)22-26-25-20-8-10-27(11-12-28(20)22)14-18-7-5-4-6-17(18)3/h4-7,9,13,15-16,21H,8,10-12,14H2,1-3H3,(H,24,29)
• InChIKey: VYVORLDWTSMXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2-methylphenyl)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-(2-methyl-1-{7-[(2-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• 别名: N-{2-methyl-1-[7-(2-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40950367
• LogD (pH = 7.4): 2.1767783
• Log P: 2.9044065
• 摩尔折射率: 118.2972 cm^3
• 极化性: 44.128693 Å^3
• 极化表面积: 76.19 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: 2.14
• LOG S: -3.93
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5