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

• ChemBase编号: 329859
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CC(C)C)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)CC(C)C
• InChI: InChI=1S/C19H30N6O/c1-4-6-16-10-18(22-20-16)19(26)24-8-5-7-15(11-24)12-25-13-17(21-23-25)9-14(2)3/h10,13-15H,4-9,11-12H2,1-3H3,(H,20,22)
• InChIKey: CMLANQWREOLFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6942666
• LogD (pH = 7.4): 2.6926062
• Log P: 2.694416
• 摩尔折射率: 114.1827 cm^3
• 极化性: 38.56953 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 11