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

• ChemBase编号: 585612
• 分子式: C19H29N9
• 平均质量: 383.49386
• 单一同位素质量: 383.25459197
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2n(c(nn2)Cn2ncnc2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1nnc(n1C)Cn1ncnc1)C
• InChI: InChI=1S/C19H29N9/c1-5-28-15(3)17(14(2)24-28)10-26-8-6-16(7-9-26)19-23-22-18(25(19)4)11-27-13-20-12-21-27/h12-13,16H,5-11H2,1-4H3
• InChIKey: WUGGWVFNVWLORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7298067
• LogD (pH = 7.4): -0.9701779
• Log P: 0.10674336
• 摩尔折射率: 134.3156 cm^3
• 极化性: 40.621403 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.41
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6