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

• ChemBase编号: 336201
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2ccc(cc2)CC)CCC1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H33N5/c1-3-18-8-10-19(11-9-18)15-27-14-6-7-20(16-27)22-24-23-21(25(22)2)17-26-12-4-5-13-26/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: INMMUZNSPFQYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-ethylbenzyl)-3-[4-methyl-5-(pyrrolidin-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): -1.7640123
• LogD (pH = 7.4): 1.2231319
• Log P: 2.986422
• 摩尔折射率: 113.8042 cm^3
• 极化性: 43.008907 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6