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

• ChemBase编号: 476274
• 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(c2nccnc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1cnc(cn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H21N9/c1-2-14(1)26-16(10-25-12-19-11-21-25)22-23-17(26)13-3-7-24(8-4-13)15-9-18-5-6-20-15/h5-6,9,11-14H,1-4,7-8,10H2
• InChIKey: REOFQQDQNKNAAS-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}pyrazine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.21851645
• LogD (pH = 7.4): -0.21754424
• Log P: -0.21753184
• 摩尔折射率: 110.0192 cm^3
• 极化性: 35.65256 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: -0.78
• LOG S: -2.41
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5