N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 379396
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nn(c(c1)C)C)C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N5O/c1-18-14-22(25-26(18)2)23(29)28(17-20-6-5-11-24-15-20)16-19-9-12-27(13-10-19)21-7-3-4-8-21/h5-6,11,14-15,19,21H,3-4,7-10,12-13,16-17H2,1-2H3
• InChIKey: VNLDAJJDRMNTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-1,5-dimethyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89341027
• LogD (pH = 7.4): 0.13183108
• Log P: 2.6334193
• 摩尔折射率: 127.7489 cm^3
• 极化性: 44.362206 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6