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

• ChemBase编号: 418261
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C)C(NC(=O)c1c(occ1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C22H27N5O2/c1-15-4-6-18(7-5-15)14-26-10-8-20-24-25-21(27(20)12-11-26)16(2)23-22(28)19-9-13-29-17(19)3/h4-7,9,13,16H,8,10-12,14H2,1-3H3,(H,23,28)
• InChIKey: USXPQIABTMHANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25402117
• LogD (pH = 7.4): 1.5106932
• Log P: 2.2164726
• 摩尔折射率: 114.4513 cm^3
• 极化性: 42.214874 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: 1.42
• LOG S: -4.47
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5