N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 407878
• 分子式: C24H34FN5O
• 平均质量: 427.5580632
• 单一同位素质量: 427.27473895
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H34FN5O/c1-28(2)13-14-30(24(31)23-20-9-5-11-22(20)26-27-23)16-18-7-6-12-29(15-18)17-19-8-3-4-10-21(19)25/h3-4,8,10,18H,5-7,9,11-17H2,1-2H3,(H,26,27)
• InChIKey: ZKVTXUAVHQQRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9409895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1538894
• LogD (pH = 7.4): 1.3632659
• Log P: 3.147835
• 摩尔折射率: 124.1763 cm^3
• 极化性: 46.446022 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.29
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7