N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 637836
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1n2c(nc1)cccc2)C)C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H21N5O/c1-12-15(13(2)21(3)20-12)7-8-17(23)19-11-14-10-18-16-6-4-5-9-22(14)16/h4-6,9-10H,7-8,11H2,1-3H3,(H,19,23)
• InChIKey: JBTGVKNLTYTJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.289821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019201275
• LogD (pH = 7.4): 0.63608825
• Log P: 0.6618656
• 摩尔折射率: 101.6986 cm^3
• 极化性: 33.54547 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.84
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5