1-[2-(piperazin-1-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 603054
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O/c26-19(21-17-6-5-15-3-1-2-4-16(15)13-17)18-14-25(23-22-18)12-11-24-9-7-20-8-10-24/h1-4,14,17,20H,5-13H2,(H,21,26)
• InChIKey: GGEDAYUWNVRJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.837664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6261966
• LogD (pH = 7.4): -0.30370584
• Log P: 1.5204715
• 摩尔折射率: 112.6444 cm^3
• 极化性: 38.626656 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.63
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5