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

• ChemBase编号: 370456
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H29N5O2/c30-23(25-18-24(10-3-4-11-24)28-12-14-31-15-13-28)22-17-29(27-26-22)16-20-8-5-7-19-6-1-2-9-21(19)20/h1-2,5-9,17H,3-4,10-16,18H2,(H,25,30)
• InChIKey: QIAWFLIJTUNBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9432485
• LogD (pH = 7.4): 3.173253
• Log P: 3.2729611
• 摩尔折射率: 131.3807 cm^3
• 极化性: 47.13574 Å^3
• 极化表面积: 72.28 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: 3.43
• LOG S: -4.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6