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

• ChemBase编号: 364622
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Cn1nnnc1CN1CCC(CC1)C)C
• InChI: InChI=1S/C18H30N8O/c1-4-5-15-10-16(20-19-15)11-24(3)18(27)13-26-17(21-22-23-26)12-25-8-6-14(2)7-9-25/h10,14H,4-9,11-13H2,1-3H3,(H,19,20)
• InChIKey: PRSCNCGHPCBFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04972744
• LogD (pH = 7.4): 0.8585551
• Log P: 0.89983433
• 摩尔折射率: 117.8476 cm^3
• 极化性: 39.528374 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: 1.63
• LOG S: -2.89
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6