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

• ChemBase编号: 833120
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N8/c1-14-21-7-4-17(22-14)26-9-5-15(6-10-26)19-24-23-18(27(19)16-2-3-16)12-25-11-8-20-13-25/h4,7-8,11,13,15-16H,2-3,5-6,9-10,12H2,1H3
• InChIKey: NXRUZWSEPMFWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-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): -0.2928612
• LogD (pH = 7.4): 1.0836618
• Log P: 1.1853392
• 摩尔折射率: 105.3957 cm^3
• 极化性: 38.273777 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: -0.1
• LOG S: -3.08
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5