4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase编号: 476264
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(Cn3nnc(c3)C3CC3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H26N8O/c1-13(2)18-9-16(23-20-21-12-22-28(18)20)19(29)26-7-5-14(6-8-26)10-27-11-17(24-25-27)15-3-4-15/h9,11-15H,3-8,10H2,1-2H3
• InChIKey: CFLOALWVGNZSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine
• 别名: 5-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-7-isopropyl[1,2,4]triazolo[1,5-a]

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2120812
• LogD (pH = 7.4): 2.2120857
• Log P: 2.2120857
• 摩尔折射率: 131.8401 cm^3
• 极化性: 40.343693 Å^3
• 极化表面积: 94.1 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: 0
• Log P: 0.77
• LOG S: -2.73
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 5