N-(propan-2-yl)-1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 706260
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(=O)NC(C)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-5-13-10-15(21-20-13)18(27)24-8-6-14(7-9-24)25-11-16(22-23-25)17(26)19-12(2)3/h10-12,14H,4-9H2,1-3H3,(H,19,26)(H,20,21)
• InChIKey: LJDSTYNJNATQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.765371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8621692
• LogD (pH = 7.4): 0.8604915
• Log P: 0.8623144
• 摩尔折射率: 113.866 cm^3
• 极化性: 37.867817 Å^3
• 极化表面积: 108.8 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: -0.74
• LOG S: -2.6
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6