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

• ChemBase编号: 461217
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-15-6-7-16(26-15)12-23-9-8-17-21-22-18(24(17)11-10-23)14(4)20-19(25)13(2)3/h6-7,13-14H,5,8-12H2,1-4H3,(H,20,25)
• InChIKey: MCJVYBSWLICPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide
• 别名: N-(1-{7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.663281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6585065
• LogD (pH = 7.4): 1.0504235
• Log P: 1.5349226
• 摩尔折射率: 102.3425 cm^3
• 极化性: 38.44358 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: 0.75
• LOG S: -3.52
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4