N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 450916
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N5O/c1-18(2)22-14-23(27-26-22)24(30)29(17-20-6-5-11-25-15-20)16-19-9-12-28(13-10-19)21-7-3-4-8-21/h5-6,11,14-15,18-19,21H,3-4,7-10,12-13,16-17H2,1-2H3,(H,26,27)
• InChIKey: XBEYZWIJPXJOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-isopropyl-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-isopropyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5153885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30700043
• LogD (pH = 7.4): 0.72195405
• Log P: 2.506709
• 摩尔折射率: 121.4256 cm^3
• 极化性: 46.280914 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6