(4-methyl-5-{[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 587134
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C(=O)N2CCC(Cc3n(c(nn3)CO)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C17H26N6O2/c1-3-4-13-10-14(19-18-13)17(25)23-7-5-12(6-8-23)9-15-20-21-16(11-24)22(15)2/h10,12,24H,3-9,11H2,1-2H3,(H,18,19)
• InChIKey: CSVQFKZZCHECDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19661005
• LogD (pH = 7.4): -0.19797507
• Log P: -0.1961625
• 摩尔折射率: 97.3367 cm^3
• 极化性: 35.470325 Å^3
• 极化表面积: 99.93 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: -0.84
• LOG S: -2.32
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6