1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 795545
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(n(nc2)CCC)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-4-8-23-14(2)16(12-20-23)13-21-9-5-18(6-10-21,17(24)25)22-11-7-19-15(22)3/h7,11-12H,4-6,8-10,13H2,1-3H3,(H,24,25)
• InChIKey: KMHJHWLUHNNFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1645434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3360708
• LogD (pH = 7.4): -1.3215507
• Log P: -1.3048811
• 摩尔折射率: 107.864 cm^3
• 极化性: 36.728096 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.71
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6