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

• ChemBase编号: 622382
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H34N4O2/c1-3-28(24(29)23-21-10-5-11-22(21)25-26-23)17-19-8-6-13-27(16-19)14-12-18-7-4-9-20(15-18)30-2/h4,7,9,15,19H,3,5-6,8,10-14,16-17H2,1-2H3,(H,25,26)
• InChIKey: JVAMWLYMVROHGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37338877
• LogD (pH = 7.4): 2.0409968
• Log P: 3.4742863
• 摩尔折射率: 121.9076 cm^3
• 极化性: 45.865078 Å^3
• 极化表面积: 61.46 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: 2.95
• LOG S: -4.65
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6