N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(1H-pyrazol-5-ylmethyl)butanamide

• ChemBase编号: 821688
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1[nH]ncc1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C17H28N8O/c1-14-6-10-24(11-7-14)13-16-20-21-22-25(16)9-3-4-17(26)23(2)12-15-5-8-18-19-15/h5,8,14H,3-4,6-7,9-13H2,1-2H3,(H,18,19)
• InChIKey: DGMRBROJBTYLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(1H-pyrazol-5-ylmethyl)butanamide
• IUPAC传统名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-(2H-pyrazol-3-ylmethyl)butanamide
• 别名: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-(1H-pyrazol-5-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.97441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3386605
• LogD (pH = 7.4): -0.02764983
• Log P: 0.09738515
• 摩尔折射率: 113.427 cm^3
• 极化性: 37.770813 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.29
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8