N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 579709
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1nnn(c1)CCN1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-2-3-11-23(15-17-8-7-14-26-17)19(25)18-16-24(21-20-18)13-12-22-9-5-4-6-10-22/h7-8,14,16H,4-6,9-13,15H2,1H3
• InChIKey: FLOVXGONJIRTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-2-butyn-1-yl-N-(2-furylmethyl)-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.51960576
• LogD (pH = 7.4): 1.2151588
• Log P: 2.4223163
• 摩尔折射率: 112.0638 cm^3
• 极化性: 37.301125 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.22
• LOG S: -2.59
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0