N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 816585
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: CC(N1CCCC(C1)CN(C(=O)c1c[nH]nc1n1cnnn1)C)C
• InChI: InChI=1S/C15H24N8O/c1-11(2)22-6-4-5-12(9-22)8-21(3)15(24)13-7-16-18-14(13)23-10-17-19-20-23/h7,10-12H,4-6,8-9H2,1-3H3,(H,16,18)
• InChIKey: DZOBVDLZQZVFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-N-methyl-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1-isopropyl-3-piperidinyl)methyl]-N-methyl-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8291256
• LogD (pH = 7.4): -1.42732
• Log P: 0.5096507
• 摩尔折射率: 95.2033 cm^3
• 极化性: 33.910385 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.53
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5