1-[(2-chlorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 325176
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C20H26ClN5O2/c21-17-6-2-1-5-16(17)13-26-14-18(23-24-26)19(27)22-15-20(7-3-4-8-20)25-9-11-28-12-10-25/h1-2,5-6,14H,3-4,7-13,15H2,(H,22,27)
• InChIKey: CTYNUEDHHWFYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5578269
• LogD (pH = 7.4): 2.7878234
• Log P: 2.8875291
• 摩尔折射率: 119.7353 cm^3
• 极化性: 41.540295 Å^3
• 极化表面积: 72.28 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: 2.97
• LOG S: -3.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6