N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide

• ChemBase编号: 342514
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1n[nH]c(c1)C1CC1)C)cccc2
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-22(11-15-10-16(21-20-15)13-5-6-13)18(24)8-7-14-12-23-9-3-2-4-17(23)19-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,20,21)
• InChIKey: VVNCKVTZRZMVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-imidazo[1,2-a]pyridin-2-yl-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.068045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35015336
• LogD (pH = 7.4): 1.0622779
• Log P: 1.0896515
• 摩尔折射率: 93.1577 cm^3
• 极化性: 34.81873 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.16
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6