1-(2-{4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 685252
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C24H32N6O2/c1-18(2)25-24(31)22-17-30(27-26-22)15-14-28-10-12-29(13-11-28)16-19-8-9-23(32-3)21-7-5-4-6-20(19)21/h4-9,17-18H,10-16H2,1-3H3,(H,25,31)
• InChIKey: HBPRQJHTAFCJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{4-[(4-methoxy-1-naphthyl)methyl]-1-piperazinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06551645
• LogD (pH = 7.4): 1.7051142
• Log P: 2.6758225
• 摩尔折射率: 137.6841 cm^3
• 极化性: 49.378746 Å^3
• 极化表面积: 75.52 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: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.08
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6