4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine

• ChemBase编号: 762632
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N8/c1-14-20-9-5-17(22-14)25-11-6-15(7-12-25)19-24-23-18(27(19)16-3-4-16)13-26-10-2-8-21-26/h2,5,8-10,15-16H,3-4,6-7,11-13H2,1H3
• InChIKey: DEJGYDRBTAOFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6319187
• LogD (pH = 7.4): 1.4437914
• Log P: 1.4782685
• 摩尔折射率: 116.4476 cm^3
• 极化性: 38.26764 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: 0.28
• LOG S: -3.41
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5