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

• ChemBase编号: 453246
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cnc2C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1)C
• InChI: InChI=1S/C19H25N9/c1-13-9-21-14(2)18(23-13)26-7-5-15(6-8-26)19-25-24-17(28(19)16-3-4-16)10-27-12-20-11-22-27/h9,11-12,15-16H,3-8,10H2,1-2H3
• InChIKey: FHMARBWCZSSRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.043743182
• LogD (pH = 7.4): 0.04519004
• Log P: 0.0452085
• 摩尔折射率: 119.2022 cm^3
• 极化性: 39.171608 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: 0.14
• LOG S: -3.4
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5