[4-({4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazol-1-yl}methyl)oxan-4-yl]methanol

• ChemBase编号: 339397
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nnn(c1)CC1(CO)CCOCC1)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: OCC1(CCOCC1)Cn1nnc(c1)c1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)7-13-8-14(18-17-13)15-9-21(20-19-15)10-16(11-22)3-5-23-6-4-16/h8-9,12,22H,3-7,10-11H2,1-2H3,(H,17,18)
• InChIKey: XOLWZZNEAGSTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazol-1-yl}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,2,3-triazol-1-yl}methyl)oxan-4-yl]methanol
• 别名: (4-{[4-(5-isobutyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.306198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7160091
• LogD (pH = 7.4): 1.7160226
• Log P: 1.7160281
• 摩尔折射率: 99.6876 cm^3
• 极化性: 34.717842 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.47
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6