2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 654832
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cc(n2)C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N8/c1-14-12-15(2)23-20(22-14)26-10-6-16(7-11-26)19-25-24-18(28(19)17-4-5-17)13-27-9-3-8-21-27/h3,8-9,12,16-17H,4-7,10-11,13H2,1-2H3
• InChIKey: QBWZCZOZAMFDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2095014
• LogD (pH = 7.4): 1.3261782
• Log P: 1.3278911
• 摩尔折射率: 120.6387 cm^3
• 极化性: 40.030926 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: 1.97
• LOG S: -3.64
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5