N-{1-[7-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 597276
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n2c(nn1)CCN(CC2)CC=C(C)C)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(=CCN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)6-8-22-9-7-16-20-21-17(23(16)11-10-22)14(3)19-18(24)15-5-4-12-25-15/h4-6,12,14H,7-11H2,1-3H3,(H,19,24)
• InChIKey: FIINPPJPMOVNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-{1-[7-(3-methylbut-2-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• 别名: N-{1-[7-(3-methyl-2-buten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0665652
• LogD (pH = 7.4): 0.6216872
• Log P: 1.0602641
• 摩尔折射率: 98.6435 cm^3
• 极化性: 36.23401 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: 0.57
• LOG S: -3.51
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5