1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 459475
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H26ClN5O/c21-18-9-4-1-6-16(18)14-26-15-19(22-23-26)20(27)25-11-5-10-24(12-13-25)17-7-2-3-8-17/h1,4,6,9,15,17H,2-3,5,7-8,10-14H2
• InChIKey: GJVPKEIRIJUIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32153273
• LogD (pH = 7.4): 2.0466592
• Log P: 3.2943718
• 摩尔折射率: 118.5643 cm^3
• 极化性: 40.824013 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: 2.64
• LOG S: -3.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4