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

• ChemBase编号: 478072
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n2c(nn1)CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-5-3-6-17(13-15)14-25-9-8-19-23-24-20(26(19)11-10-25)16(2)22-21(27)18-7-4-12-28-18/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,22,27)
• InChIKey: OHGNPESXKXIDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-methylphenyl)methyl]-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-methylphenyl)methyl]-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-methylbenzyl)-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): -0.54511744
• LogD (pH = 7.4): 1.2208562
• Log P: 1.9369125
• 摩尔折射率: 109.1791 cm^3
• 极化性: 40.454006 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: 1.26
• LOG S: -4.23
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5