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

• ChemBase编号: 445232
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCn2c(CC1)nnc2CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H29N5O2/c1-15-5-6-19(16(2)11-15)14-27-8-7-21-25-26-22(28(21)10-9-27)13-24-23(29)20-12-17(3)30-18(20)4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,24,29)
• InChIKey: YFBSHFZMXOPPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({7-[(2,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-(2,4-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14000162
• LogD (pH = 7.4): 1.6278404
• Log P: 2.3606913
• 摩尔折射率: 120.1483 cm^3
• 极化性: 43.90243 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.17
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5