N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 722508
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1noc(c1)C(C)C
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2noc(c2)C(C)C)CC1
• InChI: InChI=1S/C17H24N4O2/c1-11(2)15-8-14(20-23-15)16(22)18-9-17(5-6-17)10-21-13(4)7-12(3)19-21/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,22)
• InChIKey: BVRUHTUEFNLMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.395371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0104125
• LogD (pH = 7.4): 2.0133939
• Log P: 2.0134358
• 摩尔折射率: 99.8045 cm^3
• 极化性: 33.034927 Å^3
• 极化表面积: 72.95 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: 2.43
• LOG S: -3.58
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6