N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 783777
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H27N5O/c1-4-8-13-11-17(23(3)21-13)18(24)22(2)12-16-14-9-6-5-7-10-15(14)19-20-16/h11H,4-10,12H2,1-3H3,(H,19,20)
• InChIKey: WRLUWCTVXMFHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6664188
• LogD (pH = 7.4): 2.6666172
• Log P: 2.6666195
• 摩尔折射率: 107.4226 cm^3
• 极化性: 35.59401 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: 1.83
• LOG S: -3.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5