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

• ChemBase编号: 663832
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7/c1-2-9-21-17(4-1)14-25-12-7-16(8-13-25)20-24-23-19(27(20)18-5-6-18)15-26-11-3-10-22-26/h1-4,9-11,16,18H,5-8,12-15H2
• InChIKey: QNCRAPBQLIEUDL-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)pyridine
• IUPAC传统名: 2-({4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9034222
• LogD (pH = 7.4): 0.69784653
• Log P: 1.0070275
• 摩尔折射率: 116.2804 cm^3
• 极化性: 39.603954 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.06
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6