N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 402490
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C24H26N4O2/c29-24(22-15-26-28-14-4-13-25-23(22)28)27(20-9-10-20)16-18-7-11-21(12-8-18)30-17-19-5-2-1-3-6-19/h1-2,4,7-8,11-15,19-20H,3,5-6,9-10,16-17H2
• InChIKey: QMWLSGWZEWUMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7356896
• LogD (pH = 7.4): 3.735693
• Log P: 3.735693
• 摩尔折射率: 127.794 cm^3
• 极化性: 44.0536 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.66
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7