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

• ChemBase编号: 864986
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O2/c1-17(18-6-3-2-4-7-18)16-26-12-10-21-25-24-20(27(21)14-13-26)9-11-23-22(28)19-8-5-15-29-19/h2-8,15,17H,9-14,16H2,1H3,(H,23,28)
• InChIKey: BCHNYFZXJUCBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2-phenylpropyl)-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-{2-[7-(2-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}furan-2-carboxamide
• 别名: N-{2-[7-(2-phenylpropyl)-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: 14.024204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4195614
• LogD (pH = 7.4): 0.20478274
• Log P: 1.7453737
• 摩尔折射率: 113.57 cm^3
• 极化性: 42.29604 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: 0.95
• LOG S: -4.59
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7