N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 367470
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C22H36N4O2/c1-17-14-21(24(2)23-17)22(27)26(16-20-8-5-13-28-20)15-18-9-11-25(12-10-18)19-6-3-4-7-19/h14,18-20H,3-13,15-16H2,1-2H3
• InChIKey: RFYGFIWPBDUDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-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): -1.4435157
• LogD (pH = 7.4): -0.48941305
• Log P: 2.0111673
• 摩尔折射率: 123.2392 cm^3
• 极化性: 42.99951 Å^3
• 极化表面积: 50.6 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: 2.27
• LOG S: -3.38
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6