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

• ChemBase编号: 778094
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(n(c(nn1)C1CN(C2CCCCCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCCCC1)Cn1cccn1
• InChI: InChI=1S/C19H30N6/c1-23-18(15-25-13-7-11-20-25)21-22-19(23)16-8-6-12-24(14-16)17-9-4-2-3-5-10-17/h7,11,13,16-17H,2-6,8-10,12,14-15H2,1H3
• InChIKey: SQSKNQNHDZEACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0961037
• LogD (pH = 7.4): -0.09878475
• Log P: 2.352937
• 摩尔折射率: 112.5969 cm^3
• 极化性: 38.275486 Å^3
• 极化表面积: 51.77 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: 3.0
• LOG S: -3.25
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4