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

• ChemBase编号: 408004
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H39N5O2/c1-26(19-23(11-6-3-7-12-23)27-14-16-30-17-15-27)22(29)21-18-28(25-24-21)13-10-20-8-4-2-5-9-20/h18,20H,2-17,19H2,1H3
• InChIKey: ANJFZOBMMDNLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-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): 1.991495
• LogD (pH = 7.4): 3.4897678
• Log P: 3.7081542
• 摩尔折射率: 130.2386 cm^3
• 极化性: 45.893764 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.97
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7