[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 826917
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC(C(c3n(ccn3)C)O)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C18H27N5O2/c1-4-8-23-12-15(13(2)20-23)18(25)22-9-5-14(6-10-22)16(24)17-19-7-11-21(17)3/h7,11-12,14,16,24H,4-6,8-10H2,1-3H3
• InChIKey: AKSNMZORDNHVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24023621
• LogD (pH = 7.4): 0.59522986
• Log P: 0.60326105
• 摩尔折射率: 107.776 cm^3
• 极化性: 36.31554 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.11
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5