N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 421220
• 分子式: C13H21N9O
• 平均质量: 319.36554
• 单一同位素质量: 319.18690634
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H21N9O/c14-13-17-11(19-20-13)7-16-12(23)10-8-22(21-18-10)6-4-9-3-1-2-5-15-9/h8-9,15H,1-7H2,(H,16,23)(H3,14,17,19,20)
• InChIKey: UMGRBIYEZKHGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.363445
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.8505356
• LogD (pH = 7.4): -3.062968
• Log P: -2.2049775
• 摩尔折射率: 97.482 cm^3
• 极化性: 31.313509 Å^3
• 极化表面积: 139.43 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: 4
• Log P: -1.85
• LOG S: -1.26
• 极化表面积: 139.43 Å^2
• 可自由旋转的化学键: 6