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

• ChemBase编号: 835627
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: n1ccc(cc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H23N7/c1-2-17(1)26-18(13-24-12-9-21-14-24)22-23-19(26)15-5-10-25(11-6-15)16-3-7-20-8-4-16/h3-4,7-9,12,14-15,17H,1-2,5-6,10-11,13H2
• InChIKey: SDZCTHDRNQDREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7396532
• LogD (pH = 7.4): -0.13199843
• Log P: 0.7695487
• 摩尔折射率: 101.6366 cm^3
• 极化性: 37.385765 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.07
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5