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

• ChemBase编号: 608307
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(Cn3ncc(c3)C)CC1)C(C)C)ncn2
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C19H25N7O/c1-13(2)17-8-16(23-19-20-12-22-26(17)19)18(27)24-6-4-15(5-7-24)11-25-10-14(3)9-21-25/h8-10,12-13,15H,4-7,11H2,1-3H3
• InChIKey: OIHGTAWNMVXZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1950924
• LogD (pH = 7.4): 2.195215
• Log P: 2.1952167
• 摩尔折射率: 126.5336 cm^3
• 极化性: 38.24255 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.27
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4