N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 627465
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3nc(n[nH]3)C)CCCC2)cc1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H27N7O/c1-14-12-15(2)28(26-14)18-9-7-17(8-10-18)23-21(29)19-6-4-5-11-27(19)13-20-22-16(3)24-25-20/h7-10,12,19H,4-6,11,13H2,1-3H3,(H,23,29)(H,22,24,25)
• InChIKey: ISTGJLBCTZSVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.532297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3785105
• LogD (pH = 7.4): 2.550562
• Log P: 2.583852
• 摩尔折射率: 115.7657 cm^3
• 极化性: 43.093334 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.5
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5