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

• ChemBase编号: 540283
• 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(Cc2cnccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H24N8/c1-2-15(10-20-7-1)11-25-8-5-16(6-9-25)19-24-23-18(27(19)17-3-4-17)12-26-14-21-13-22-26/h1-2,7,10,13-14,16-17H,3-6,8-9,11-12H2
• InChIKey: DKPGDAHESXOZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.378415
• LogD (pH = 7.4): -0.6035931
• Log P: 0.23903596
• 摩尔折射率: 115.9767 cm^3
• 极化性: 38.7311 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: -0.78
• LOG S: -0.19
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6