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

• ChemBase编号: 731474
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H21N9/c1-6-19-17(20-7-1)24-8-4-13(5-9-24)16-23-22-15(26(16)14-2-3-14)10-25-12-18-11-21-25/h1,6-7,11-14H,2-5,8-10H2
• InChIKey: FEEZLXKXDFBYKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3755092
• LogD (pH = 7.4): 0.37859175
• Log P: 0.37863114
• 摩尔折射率: 110.6298 cm^3
• 极化性: 35.65572 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.1
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5