2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine

• ChemBase编号: 791115
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2nc(COC)ccc2)CCC1)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H25N7O2/c1-25-18(12-26-10-8-21-14-26)23-24-19(25)15-5-4-9-27(11-15)20(28)17-7-3-6-16(22-17)13-29-2/h3,6-8,10,14-15H,4-5,9,11-13H2,1-2H3
• InChIKey: LWAKCMBQTSWQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• 别名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5325327
• LogD (pH = 7.4): -0.06777028
• Log P: -0.007060873
• 摩尔折射率: 109.3875 cm^3
• 极化性: 40.621704 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.51
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6