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

• ChemBase编号: 359821
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: c1(n(c(nn1)C1CN(Cc2c(Cl)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1Cl)Cn1cccn1
• InChI: InChI=1S/C19H23ClN6/c1-24-18(14-26-11-5-9-21-26)22-23-19(24)16-7-4-10-25(13-16)12-15-6-2-3-8-17(15)20/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3
• InChIKey: QFPSPNBTGKBBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-chlorobenzyl)-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): -0.18710324
• LogD (pH = 7.4): 1.5873197
• Log P: 2.4376156
• 摩尔折射率: 116.3991 cm^3
• 极化性: 39.418953 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.0
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5