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

• ChemBase编号: 774606
• 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(Cc2cnccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7/c1-3-16(13-21-8-1)14-25-11-6-17(7-12-25)20-24-23-19(27(20)18-4-5-18)15-26-10-2-9-22-26/h1-3,8-10,13,17-18H,4-7,11-12,14-15H2
• InChIKey: YYLHQCYORPRKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({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): -1.6928996
• LogD (pH = 7.4): 0.08186424
• Log P: 0.9255556
• 摩尔折射率: 116.8026 cm^3
• 极化性: 39.60312 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