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

• ChemBase编号: 341326
• 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(ccn2)N)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H23N9/c19-15-4-8-20-18(22-15)25-10-5-13(6-11-25)17-24-23-16(27(17)14-2-3-14)12-26-9-1-7-21-26/h1,4,7-9,13-14H,2-3,5-6,10-12H2,(H2,19,20,22)
• InChIKey: LLRJJFMWSLPQEN-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}pyrimidin-4-amine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.43470576
• LogD (pH = 7.4): 0.6421478
• Log P: 0.83068234
• 摩尔折射率: 116.4696 cm^3
• 极化性: 37.65958 Å^3
• 极化表面积: 103.57 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: 1
• Log P: 1.14
• LOG S: -2.84
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5