N-{[4-(morpholin-4-yl)phenyl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 347998
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(18-14-24(22-21-18)13-17-2-1-9-27-17)20-12-15-3-5-16(6-4-15)23-7-10-26-11-8-23/h3-6,14,17H,1-2,7-13H2,(H,20,25)
• InChIKey: IKDFKZHIHNAHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(morpholin-4-yl)phenyl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-(morpholin-4-yl)phenyl]methyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[4-(4-morpholinyl)benzyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.757944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5129764
• LogD (pH = 7.4): 1.5129851
• Log P: 1.5130023
• 摩尔折射率: 113.2919 cm^3
• 极化性: 38.14276 Å^3
• 极化表面积: 81.51 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: 0.91
• LOG S: -4.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6