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

• ChemBase编号: 625302
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(n2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-14(2)17-12-19(25(3)23-17)20(28)26-10-7-15(8-11-26)27-13-18(22-24-27)16-6-4-5-9-21-16/h4-6,9,12-15H,7-8,10-11H2,1-3H3
• InChIKey: MKGQTQNNPKQZNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.052031
• LogD (pH = 7.4): 2.052111
• Log P: 2.052112
• 摩尔折射率: 128.5203 cm^3
• 极化性: 41.250484 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4