N-(2-{7-[(3,4-dimethylphenyl)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: 833981
• 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(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27N5O2/c1-16-5-6-18(14-17(16)2)15-26-10-8-21-25-24-20(27(21)12-11-26)7-9-23-22(28)19-4-3-13-29-19/h3-6,13-14H,7-12,15H2,1-2H3,(H,23,28)
• InChIKey: CCASBZVTIIDJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,4-dimethylphenyl)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-(2-{7-[(3,4-dimethylphenyl)methyl]-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-(3,4-dimethylbenzyl)-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: 14.024201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37335756
• LogD (pH = 7.4): 1.3937311
• Log P: 2.1185825
• 摩尔折射率: 114.4258 cm^3
• 极化性: 42.217377 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: 1.15
• LOG S: -4.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6