3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methoxypyridine

• ChemBase编号: 595404
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(nccc2)OC)CCC1)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H23N7O2/c1-24-16(12-25-10-8-20-13-25)22-23-17(24)14-5-4-9-26(11-14)19(27)15-6-3-7-21-18(15)28-2/h3,6-8,10,13-14H,4-5,9,11-12H2,1-2H3
• InChIKey: ZNUZSYNAFMXQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43890846
• LogD (pH = 7.4): 0.025916236
• Log P: 0.08662644
• 摩尔折射率: 105.4913 cm^3
• 极化性: 38.778957 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.21
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5