N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 316885
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(ncn[nH]1)C(=O)NCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C16H21N5O2/c22-16(15-18-12-19-20-15)17-10-13-4-1-7-21(11-13)8-2-5-14-6-3-9-23-14/h2-3,5-6,9,12-13H,1,4,7-8,10-11H2,(H,17,22)(H,18,19,20)/b5-2+
• InChIKey: AVUDPTGNWBMEID-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 89.8642 cm^3
• 极化性: 32.791912 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 6.0767884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2647537
• LogD (pH = 7.4): -0.62971365
• Log P: -0.6533208

Provided by Chembridge

• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.61