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

• ChemBase编号: 720232
• 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(Cc2ccncc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: n1ccc(cc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7/c1-8-22-26(11-1)15-19-23-24-20(27(19)18-2-3-18)17-6-12-25(13-7-17)14-16-4-9-21-10-5-16/h1,4-5,8-11,17-18H,2-3,6-7,12-15H2
• InChIKey: NSEKQQVBCXHDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({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): -1.775351
• LogD (pH = 7.4): 1.4181097E-5
• Log P: 0.9255556
• 摩尔折射率: 116.8026 cm^3
• 极化性: 39.602863 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