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

• ChemBase编号: 785717
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N7/c1-15-12-18(4-7-22-15)26-9-5-16(6-10-26)20-24-23-19(27(20)17-2-3-17)13-25-11-8-21-14-25/h4,7-8,11-12,14,16-17H,2-3,5-6,9-10,13H2,1H3
• InChIKey: AUOVNWJDGUPBCA-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}-2-methylpyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine
• 别名: 4-{4-[4-cyclopropyl-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): -1.0732139
• LogD (pH = 7.4): -0.41497937
• Log P: 0.90091884
• 摩尔折射率: 106.2281 cm^3
• 极化性: 39.14921 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: 0.84
• LOG S: -2.57
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5