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

• ChemBase编号: 738787
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)Cn1cncc1
• InChI: InChI=1S/C19H25N7/c1-3-26-18(13-24-11-8-20-14-24)22-23-19(26)16-5-9-25(10-6-16)17-4-7-21-15(2)12-17/h4,7-8,11-12,14,16H,3,5-6,9-10,13H2,1-2H3
• InChIKey: BXIUBEIPVWPLPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1820225
• LogD (pH = 7.4): -0.5237368
• Log P: 0.7921623
• 摩尔折射率: 103.7655 cm^3
• 极化性: 38.03512 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: 1.39
• LOG S: -2.95
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5