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

• ChemBase编号: 606971
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7/c1-3-26-18(14-25-13-10-21-15(25)2)22-23-19(26)16-6-11-24(12-7-16)17-4-8-20-9-5-17/h4-5,8-10,13,16H,3,6-7,11-12,14H2,1-2H3
• InChIKey: HCFUCDPKPVNSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine
• IUPAC传统名: 4-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine
• 别名: 4-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -1.205009
• LogD (pH = 7.4): -0.27928427
• Log P: 0.7838568
• 摩尔折射率: 103.6147 cm^3
• 极化性: 38.034077 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: 1.01
• LOG S: -2.62
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5