4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 693381
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c1(n(c(nn1)C1CCN(CCn2c(ncc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1nccn1CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-16-21-8-12-26(16)14-13-25-10-5-17(6-11-25)20-24-23-19(28(20)18-3-4-18)15-27-9-2-7-22-27/h2,7-9,12,17-18H,3-6,10-11,13-15H2,1H3
• InChIKey: FZCFOUGUZZDTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2661963
• LogD (pH = 7.4): -1.0342329
• Log P: 0.44874656
• 摩尔折射率: 120.7281 cm^3
• 极化性: 40.853607 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.51
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7