1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]cycloheptane-1-carboxamide

• ChemBase编号: 620890
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NC2(C(=O)N)CCCCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C20H26N4O2/c1-14-12-15(2)24(23-14)17-9-7-8-16(13-17)18(25)22-20(19(21)26)10-5-3-4-6-11-20/h7-9,12-13H,3-6,10-11H2,1-2H3,(H2,21,26)(H,22,25)
• InChIKey: IYBHSGMADLULGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]cycloheptane-1-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)benzamido]cycloheptane-1-carboxamide
• 别名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.113812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6060252
• LogD (pH = 7.4): 2.6073227
• Log P: 2.6073391
• 摩尔折射率: 101.6978 cm^3
• 极化性: 38.97303 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4