N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 466423
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCn2c(C3CC3)ccn2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C21H25N5O/c1-15-14-16(2)26(24-15)19-8-6-18(7-9-19)21(27)22-11-3-13-25-20(10-12-23-25)17-4-5-17/h6-10,12,14,17H,3-5,11,13H2,1-2H3,(H,22,27)
• InChIKey: ONMYSYSKXRUDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.411938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3755808
• LogD (pH = 7.4): 2.3771632
• Log P: 2.3771834
• 摩尔折射率: 118.3369 cm^3
• 极化性: 40.403366 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7