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

• ChemBase编号: 353511
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccncc1)Cn1cncc1
• InChI: InChI=1S/C18H23N7/c1-23-17(13-25-10-8-20-14-25)21-22-18(23)16-3-2-9-24(12-16)11-15-4-6-19-7-5-15/h4-8,10,14,16H,2-3,9,11-13H2,1H3
• InChIKey: MNTIGRPMGWLQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1342344
• LogD (pH = 7.4): -0.92317885
• Log P: 0.2932445
• 摩尔折射率: 98.3855 cm^3
• 极化性: 36.65504 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -0.65
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5