1-(cyclopentylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 775292
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CC2CCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CCCC1)Cn1ccnc1C
• InChI: InChI=1S/C19H30N6/c1-15-20-9-11-25(15)14-18-21-22-19(23(18)2)17-8-5-10-24(13-17)12-16-6-3-4-7-16/h9,11,16-17H,3-8,10,12-14H2,1-2H3
• InChIKey: KMVZCFVNFGPJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(cyclopentylmethyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclopentylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -2.8371363
• LogD (pH = 7.4): -0.8633664
• Log P: 1.5792232
• 摩尔折射率: 101.5145 cm^3
• 极化性: 38.204372 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: 2.11
• LOG S: -2.49
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5