1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane

• ChemBase编号: 826746
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N5O/c1-19-7-2-3-10-22(19)17-30-18-24(26-27-30)25(31)29-12-6-11-28(13-14-29)23-15-20-8-4-5-9-21(20)16-23/h2-5,7-10,18,23H,6,11-17H2,1H3
• InChIKey: IWGHBFJOKVUHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2478724
• LogD (pH = 7.4): 3.019853
• Log P: 3.9618366
• 摩尔折射率: 134.7349 cm^3
• 极化性: 46.46172 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4