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

• ChemBase编号: 501893
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)C1)C1CC1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)C1CC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H26N4O2/c1-21(11-16-14-5-3-2-4-6-15(14)19-20-16)18(24)12-9-17(23)22(10-12)13-7-8-13/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: FAAFPLKDNYCSGT-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}-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89962626
• LogD (pH = 7.4): 0.89973694
• Log P: 0.8997383
• 摩尔折射率: 91.9598 cm^3
• 极化性: 34.85489 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.97
• LOG S: -2.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4