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

• ChemBase编号: 398003
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-25-21(8-12-24-25)22(28)27(17-19-5-4-11-23-15-19)16-18-9-13-26(14-10-18)20-6-2-3-7-20/h4-5,8,11-12,15,18,20H,2-3,6-7,9-10,13-14,16-17H2,1H3
• InChIKey: HFQDBWKFKRQSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-1-methyl-N-(3-pyridinylmethyl)-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): -1.5588318
• LogD (pH = 7.4): -0.5335796
• Log P: 1.9680089
• 摩尔折射率: 122.8487 cm^3
• 极化性: 42.59686 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: 1.82
• LOG S: -2.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6