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

• ChemBase编号: 455370
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n2c(nn1)CCN(CC2)CC(CC)CC)C(NC(=O)c1occc1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C)CC
• InChI: InChI=1S/C19H29N5O2/c1-4-15(5-2)13-23-9-8-17-21-22-18(24(17)11-10-23)14(3)20-19(25)16-7-6-12-26-16/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3,(H,20,25)
• InChIKey: HWNHBIAHRNCFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-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: 13.987591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3019079
• LogD (pH = 7.4): 0.34466377
• Log P: 1.8324585
• 摩尔折射率: 102.4715 cm^3
• 极化性: 38.315506 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.56
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5