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

• ChemBase编号: 795001
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9/c1-13-20-7-4-16(22-13)25-8-5-14(6-9-25)18-24-23-17(27(18)15-2-3-15)10-26-12-19-11-21-26/h4,7,11-12,14-15H,2-3,5-6,8-10H2,1H3
• InChIKey: ZJOABYPJQYYTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.11764105
• LogD (pH = 7.4): 0.68799525
• Log P: 0.7223847
• 摩尔折射率: 115.6217 cm^3
• 极化性: 37.41053 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: -0.75
• LOG S: -2.53
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5