1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 785458
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H31N5O/c31-25(29-15-7-14-28(16-17-29)22-11-2-1-3-12-22)24-19-30(27-26-24)18-21-10-6-9-20-8-4-5-13-23(20)21/h4-6,8-10,13,19,22H,1-3,7,11-12,14-18H2
• InChIKey: XYNBVQPVPIWJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0100361
• LogD (pH = 7.4): 2.669519
• Log P: 4.1243725
• 摩尔折射率: 134.8107 cm^3
• 极化性: 48.302406 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4