N-({7-benzyl-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: 353835
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-12-18(16(2)28-15)21(27)22-13-20-24-23-19-8-9-25(10-11-26(19)20)14-17-6-4-3-5-7-17/h3-7,12H,8-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: NRJFWKBICKQVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-benzyl-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-benzyl-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-benzyl-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): -1.2457958
• LogD (pH = 7.4): 0.527354
• Log P: 1.3338485
• 摩尔折射率: 110.0659 cm^3
• 极化性: 40.377644 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: 1.11
• LOG S: -4.24
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5