N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 853232
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1(c(nnn1)CNC(=O)c1nnn(c1)CC1CNCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H21N9O/c27-17(15-12-25(23-20-15)11-13-5-4-8-18-9-13)19-10-16-21-22-24-26(16)14-6-2-1-3-7-14/h1-3,6-7,12-13,18H,4-5,8-11H2,(H,19,27)
• InChIKey: YKQOIAGQAMEUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.486882
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7695935
• LogD (pH = 7.4): -2.297084
• Log P: 0.26578984
• 摩尔折射率: 112.6716 cm^3
• 极化性: 37.670853 Å^3
• 极化表面积: 115.44 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: 7
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.81
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6