2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 698329
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CC3)CC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-9-13(10(2)20-19-9)14(17(24)25)18-15(22)11-5-7-21(8-6-11)16(23)12-3-4-12/h11-12,14H,3-8H2,1-2H3,(H,18,22)(H,19,20)(H,24,25)
• InChIKey: APTCCHHGTAOGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(1-cyclopropanecarbonylpiperidin-4-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: ({[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}amino)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.703932
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2732465
• LogD (pH = 7.4): -3.6438103
• Log P: -0.8340574
• 摩尔折射率: 90.6304 cm^3
• 极化性: 34.338547 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.03
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5