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

• ChemBase编号: 405039
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c(n(nc1C)CC=C)C)CN1CCC(c2n(c(nn2)CO)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CCC(CC1)c1nnc(n1C)CO)C
• InChI: InChI=1S/C18H28N6O/c1-5-8-24-14(3)16(13(2)21-24)11-23-9-6-15(7-10-23)18-20-19-17(12-25)22(18)4/h5,15,25H,1,6-12H2,2-4H3
• InChIKey: WZQOBUVBOVIFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{1-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

Provided by Chembridge

• Log P: 0.57
• LOG S: -1.19
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 112.8555 cm^3
• 极化性: 37.46169 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.833869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.588128
• LogD (pH = 7.4): -0.82902604
• Log P: 0.24802193