N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 725443
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc(Cn3nccc3)ccc1)CCCCC2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O/c26-20(16-7-4-6-15(12-16)14-25-11-5-10-22-25)21-13-19-17-8-2-1-3-9-18(17)23-24-19/h4-7,10-12H,1-3,8-9,13-14H2,(H,21,26)(H,23,24)
• InChIKey: WLHJBPYORKUZIT-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}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.641059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9707046
• LogD (pH = 7.4): 2.970938
• Log P: 2.9709408
• 摩尔折射率: 113.4416 cm^3
• 极化性: 37.88401 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.86
• LOG S: -4.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5