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

• ChemBase编号: 487836
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H23N5O/c1-22(17(23)16-12-7-5-9-14(12)19-21-16)10-15-11-6-3-2-4-8-13(11)18-20-15/h2-10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: SYSZNKDRPQYLOO-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-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.920797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5039814
• LogD (pH = 7.4): 2.5040958
• Log P: 2.5040972
• 摩尔折射率: 91.0504 cm^3
• 极化性: 33.04107 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.83
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3