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

• ChemBase编号: 351172
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2nnc(c2)CC(C)C)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(CC1)n1nnc(c1)CC(C)C
• InChI: InChI=1S/C19H30N6O/c1-5-6-15-12-18(23(4)21-15)19(26)24-9-7-17(8-10-24)25-13-16(20-22-25)11-14(2)3/h12-14,17H,5-11H2,1-4H3
• InChIKey: IEPPKNGXHNDXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3158407
• LogD (pH = 7.4): 2.3159335
• Log P: 2.3159347
• 摩尔折射率: 124.6795 cm^3
• 极化性: 38.490154 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6