4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 820361
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-25-14-21-24-20(25)16-8-11-26(12-9-16)19-13-17(15-5-3-2-4-6-15)23-18-7-10-22-27(18)19/h2-7,10,13-14,16H,8-9,11-12H2,1H3
• InChIKey: NBVVXHXBLAPVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 7-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-5-phenylpyrazolo[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): 2.4201035
• LogD (pH = 7.4): 2.4208944
• Log P: 2.4209044
• 摩尔折射率: 116.5243 cm^3
• 极化性: 40.16556 Å^3
• 极化表面积: 64.14 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 3