N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,4-trimethylpyrimidine-5-carboxamide

• ChemBase编号: 695102
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-11-14(9-18-12(2)19-11)17(23)22(3)10-16-13-7-5-4-6-8-15(13)20-21-16/h9H,4-8,10H2,1-3H3,(H,20,21)
• InChIKey: LTCJUNRQGLPLET-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,2,4-trimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,4-trimethylpyrimidine-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2,4-trimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7156085
• LogD (pH = 7.4): 1.7159687
• Log P: 1.7159734
• 摩尔折射率: 90.7025 cm^3
• 极化性: 33.32108 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.25
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3