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

• ChemBase编号: 609927
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncccc2C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ncccc1C)Cn1cccn1
• InChI: InChI=1S/C19H25N7/c1-15-5-3-8-20-17(15)13-25-11-6-16(7-12-25)19-23-22-18(24(19)2)14-26-10-4-9-21-26/h3-5,8-10,16H,6-7,11-14H2,1-2H3
• InChIKey: JDOXNYPABNCBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-methyl-2-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-methyl-2-({4-[4-methyl-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): -1.1045365
• LogD (pH = 7.4): 0.5932994
• Log P: 1.0548843
• 摩尔折射率: 114.1104 cm^3
• 极化性: 38.414497 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.73
• LOG S: -0.08
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5