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

• ChemBase编号: 723535
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H22N8/c1-6-20-18(21-7-1)25-9-4-14(5-10-25)17-23-22-16(26(17)15-2-3-15)12-24-11-8-19-13-24/h1,6-8,11,13-15H,2-5,9-10,12H2
• InChIKey: CESBTRMQPKPTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2140948
• LogD (pH = 7.4): 0.6817505
• Log P: 0.7424968
• 摩尔折射率: 100.4038 cm^3
• 极化性: 36.516636 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: 0.68
• LOG S: -2.34
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5