4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 780461
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1(ncc(c1)C)c1cc(N2CCC(Cn3nnc(c3)C3CC3)CC2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H24N8/c1-14-9-22-27(10-14)19-8-18(20-13-21-19)25-6-4-15(5-7-25)11-26-12-17(23-24-26)16-2-3-16/h8-10,12-13,15-16H,2-7,11H2,1H3
• InChIKey: IFCKPMJGCHTEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-(4-methylpyrazol-1-yl)pyrimidine
• 别名: 4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-(4-methyl-1H-pyrazol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.776023
• LogD (pH = 7.4): 3.1662972
• Log P: 3.1745682
• 摩尔折射率: 116.7709 cm^3
• 极化性: 38.348476 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.0
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5