2-(2-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 448501
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H28N6O2/c1-13-16(14(2)23(3)22-13)6-7-18(27)24-9-4-5-15(11-24)19-21-8-10-25(19)12-17(20)26/h8,10,15H,4-7,9,11-12H2,1-3H3,(H2,20,26)
• InChIKey: TVXDZAMWSQKVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85231817
• LogD (pH = 7.4): -0.24497353
• Log P: -0.22031505
• 摩尔折射率: 114.068 cm^3
• 极化性: 38.963417 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.97
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 6