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

• ChemBase编号: 432812
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2nnc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1nnnn1c1ccccc1)NC1CC1
• InChI: InChI=1S/C18H21N9O/c28-17(19-13-6-7-13)16-12-26(23-20-16)14-8-10-25(11-9-14)18-21-22-24-27(18)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H,19,28)
• InChIKey: YZUNCLOHGLDAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5855614
• LogD (pH = 7.4): 1.5855478
• Log P: 1.585562
• 摩尔折射率: 116.4905 cm^3
• 极化性: 38.406677 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.14
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 5