N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 675906
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCC(c3n(cnn3)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)NC(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H21N9O/c1-24-11-18-21-16(24)13-7-9-26(10-8-13)17(27)19-14-5-3-12(4-6-14)15-20-23-25(2)22-15/h3-6,11,13H,7-10H2,1-2H3,(H,19,27)
• InChIKey: HNRQNEWCKNLKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1130013
• LogD (pH = 7.4): 1.1131594
• Log P: 1.1131634
• 摩尔折射率: 126.2739 cm^3
• 极化性: 37.406395 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.35
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 3