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

• ChemBase编号: 335534
• 分子式: C17H20ClN7
• 平均质量: 357.8406
• 单一同位素质量: 357.14687136
• SMILES: c1(n(c(nn1)C1CN(c2ncccc2Cl)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccc1Cl)Cn1cccn1
• InChI: InChI=1S/C17H20ClN7/c1-23-15(12-25-10-4-8-20-25)21-22-16(23)13-5-3-9-24(11-13)17-14(18)6-2-7-19-17/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3
• InChIKey: HHLYCBRXBMGJPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9158299
• LogD (pH = 7.4): 1.9801598
• Log P: 1.9810479
• 摩尔折射率: 110.4416 cm^3
• 极化性: 36.347343 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4