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

• ChemBase编号: 484853
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H30N6/c1-3-25-18(14-24-13-10-20-15(24)2)21-22-19(25)16-8-11-23(12-9-16)17-6-4-5-7-17/h10,13,16-17H,3-9,11-12,14H2,1-2H3
• InChIKey: SRVVPVSKZWTZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclopentyl-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-cyclopentyl-4-{4-ethyl-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): -2.919894
• LogD (pH = 7.4): -0.8374551
• Log P: 1.4651109
• 摩尔折射率: 101.6863 cm^3
• 极化性: 38.20448 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: 2.06
• LOG S: -2.45
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5