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

• ChemBase编号: 821711
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CC(c3n[nH]cc3)CCC2)c(cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C18H22N8O/c1-12-5-6-13(17-22-24-25(2)23-17)10-16(12)20-18(27)26-9-3-4-14(11-26)15-7-8-19-21-15/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,21)(H,20,27)
• InChIKey: HSPGGMPEWOGRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.2
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.56

JChem

• 摩尔折射率: 126.9316 cm^3
• 极化性: 38.257706 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.218591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0905697
• LogD (pH = 7.4): 3.0906556
• Log P: 3.0906572