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

• ChemBase编号: 374238
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H25N5O/c1-3-7-12-10-15(20-18-12)17(23)22(2)11-16-13-8-5-4-6-9-14(13)19-21-16/h10H,3-9,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: DVUUTLBBFDZKAZ-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-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.76636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5426872
• LogD (pH = 7.4): 2.5411222
• Log P: 2.5429435
• 摩尔折射率: 92.2066 cm^3
• 极化性: 33.835545 Å^3

Provided by Chembridge

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.19