1-(cyclohexylmethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 468249
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CCCCN1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-22(9-5-6-10-23-11-13-26-14-12-23)19(25)18-16-24(21-20-18)15-17-7-3-2-4-8-17/h16-17H,2-15H2,1H3
• InChIKey: QYCXFWRGDMSGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[4-(4-morpholinyl)butyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37067392
• LogD (pH = 7.4): 1.9294851
• Log P: 2.1958225
• 摩尔折射率: 114.1668 cm^3
• 极化性: 39.26469 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.54
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8