1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 439644
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-5-8-24-12-16(14(4)22-24)19(25)23-9-6-15(7-10-23)18-11-17(13(2)3)20-21-18/h11-13,15H,5-10H2,1-4H3,(H,20,21)
• InChIKey: ZPBWBJZDZLLQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5011842
• LogD (pH = 7.4): 2.5021
• Log P: 2.5021117
• 摩尔折射率: 111.9177 cm^3
• 极化性: 37.50842 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5