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

• ChemBase编号: 857436
• 分子式: C21H30N8
• 平均质量: 394.5165
• 单一同位素质量: 394.259343
• SMILES: n1(c(nnc1C1CCN(Cc2c(n(nc2)CC=C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H30N8/c1-5-9-29-16(2)19(13-23-29)14-27-10-6-18(7-11-27)21-25-24-20(26(21)4)15-28-12-8-22-17(28)3/h5,8,12-13,18H,1,6-7,9-11,14-15H2,2-4H3
• InChIKey: VLXBYXIKBRZPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-{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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.859659
• LogD (pH = 7.4): -0.30433336
• Log P: 0.83674544
• 摩尔折射率: 128.3529 cm^3
• 极化性: 43.172337 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.67
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 7