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

• ChemBase编号: 649175
• 分子式: C17H23ClN8
• 平均质量: 374.87112
• 单一同位素质量: 374.17342046
• SMILES: c1(n(c(nn1)C1CN(CCn2ncc(c2)Cl)CCC1)C)Cn1nccc1
• Canonical SMILES: Clc1cnn(c1)CCN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H23ClN8/c1-23-16(13-25-7-3-5-19-25)21-22-17(23)14-4-2-6-24(11-14)8-9-26-12-15(18)10-20-26/h3,5,7,10,12,14H,2,4,6,8-9,11,13H2,1H3
• InChIKey: YVFLBGCAYXEEIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.27
• 极化表面积: 69.59 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5584582
• LogD (pH = 7.4): 0.20956375
• Log P: 0.94272345
• 摩尔折射率: 124.7789 cm^3
• 极化性: 38.06512 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6