N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 578247
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1CCC(n3cnnc3)CC1)c2
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H18N8O/c1-21-14-3-2-11(8-13(14)19-20-21)18-15(24)22-6-4-12(5-7-22)23-9-16-17-10-23/h2-3,8-10,12H,4-7H2,1H3,(H,18,24)
• InChIKey: XCHDJHLTLDGXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methyl-1,2,3-benzotriazol-5-yl)-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.837499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26915345
• LogD (pH = 7.4): -0.2688928
• Log P: -0.26888794
• 摩尔折射率: 102.1959 cm^3
• 极化性: 33.7328 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.17
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 2