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

• ChemBase编号: 439762
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncccn2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1cnc(nc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N8/c1-7-20-17(21-8-1)13-25-11-5-15(6-12-25)19-24-23-18(27(19)16-3-4-16)14-26-10-2-9-22-26/h1-2,7-10,15-16H,3-6,11-14H2
• InChIKey: UVCQHLWLYPDVMT-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}methyl)pyrimidine
• IUPAC传统名: 2-({4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-({4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21687882
• LogD (pH = 7.4): 0.51482993
• Log P: 0.5398528
• 摩尔折射率: 115.1345 cm^3
• 极化性: 38.724636 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.31
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6