N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 565669
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1n[nH]c2c1CCC2)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H25N5O/c1-11-13(12(2)22(4)20-11)8-9-17(23)21(3)10-16-14-6-5-7-15(14)18-19-16/h5-10H2,1-4H3,(H,18,19)
• InChIKey: QFEJHIGHWFLYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.415944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3340403
• LogD (pH = 7.4): 1.3366388
• Log P: 1.3366721
• 摩尔折射率: 102.9173 cm^3
• 极化性: 33.883472 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5