N-(1-{7-[(2,4,5-trimethylphenyl)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: 555391
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1C)C)C)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C23H29N5O2/c1-15-12-17(3)19(13-16(15)2)14-27-8-7-21-25-26-22(28(21)10-9-27)18(4)24-23(29)20-6-5-11-30-20/h5-6,11-13,18H,7-10,14H2,1-4H3,(H,24,29)
• InChIKey: ORXZERWSJWWWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)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-(2,4,5-trimethylbenzyl)-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): 0.54496
• LogD (pH = 7.4): 2.302985
• Log P: 2.9637554
• 摩尔折射率: 119.2615 cm^3
• 极化性: 43.978657 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: 2.16
• LOG S: -4.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5