N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 794576
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1[nH]c2c(c1CNC(=O)C1CN(C(=O)C1)CCN(C)C)CCCCC2
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H29N5O2/c1-22(2)8-9-23-12-13(10-17(23)24)18(25)19-11-16-14-6-4-3-5-7-15(14)20-21-16/h13H,3-12H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: SCSZNJVUYBGEOY-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-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.205181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6256464
• LogD (pH = 7.4): -0.8702208
• Log P: 0.22914225
• 摩尔折射率: 97.871 cm^3
• 极化性: 37.10472 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.13
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6