N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 664246
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1nnn(c1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-27(2)23(13-6-3-7-14-23)17-24-22(29)21-16-28(26-25-21)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-5,8-12,16H,3,6-7,13-15,17H2,1-2H3,(H,24,29)
• InChIKey: FWKSMUXGSVLINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55829525
• LogD (pH = 7.4): 1.8652458
• Log P: 3.9360304
• 摩尔折射率: 126.9072 cm^3
• 极化性: 45.347843 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5