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

• ChemBase编号: 656469
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCn2c(C3CC3)ccn2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCCn1nccc1C1CC1)C
• InChI: InChI=1S/C22H27N5O/c1-16-14-17(2)27(25-16)15-18-4-6-20(7-5-18)22(28)23-11-3-13-26-21(10-12-24-26)19-8-9-19/h4-7,10,12,14,19H,3,8-9,11,13,15H2,1-2H3,(H,23,28)
• InChIKey: JOMBUURACYTHKW-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)methyl]benzamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.060657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.440642
• LogD (pH = 7.4): 2.4436595
• Log P: 2.4436982
• 摩尔折射率: 133.4912 cm^3
• 极化性: 41.48661 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8