N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-ethyl-1-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 411378
• 分子式: C25H43N5O
• 平均质量: 429.64182
• 单一同位素质量: 429.34676102
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)C
• InChI: InChI=1S/C25H43N5O/c1-3-22-18-24(27(2)26-22)25(31)30(17-16-28-13-7-4-8-14-28)20-21-10-9-15-29(19-21)23-11-5-6-12-23/h18,21,23H,3-17,19-20H2,1-2H3
• InChIKey: NMHJUYGBCJQNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-ethyl-1-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-ethyl-2-methyl-N-[2-(piperidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-ethyl-1-methyl-N-[2-(1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8361988
• LogD (pH = 7.4): 0.0043050684
• Log P: 3.2036815
• 摩尔折射率: 139.6737 cm^3
• 极化性: 49.356773 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.47
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7