2-[1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)formamido]acetic acid

• ChemBase编号: 547917
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CC(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CCN(CC1)C)CC(=O)O)C
• InChI: InChI=1S/C16H26N4O3/c1-4-7-19-10-14(12(2)17-19)16(23)20(11-15(21)22)13-5-8-18(3)9-6-13/h10,13H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: PEJVGQXHEBNIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)formamido]acetic acid
• IUPAC传统名: [1-(3-methyl-1-propylpyrazol-4-yl)-N-(1-methylpiperidin-4-yl)formamido]acetic acid
• 别名: N-(1-methyl-4-piperidinyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 3.4633842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5175548
• LogD (pH = 7.4): -2.5475302
• Log P: -2.516245
• 摩尔折射率: 99.233 cm^3
• 极化性: 33.271736 Å^3
• 极化表面积: 78.67 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: 0.56
• LOG S: -2.03
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6