N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 561655
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCC3)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H23N5O/c1-4-8-21-11(2)13(9-17-21)16(22)20(3)10-15-12-6-5-7-14(12)18-19-15/h9H,4-8,10H2,1-3H3,(H,18,19)
• InChIKey: ZFWAQNGGBURCPQ-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,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N,5-dimethyl-1-propyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6597428
• LogD (pH = 7.4): 1.6598963
• Log P: 1.6598982
• 摩尔折射率: 98.946 cm^3
• 极化性: 31.919806 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: 1.32
• LOG S: -2.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5