1-ethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 327140
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)C1CCN(CC1)C)CC(C)C
• InChI: InChI=1S/C21H37N5O/c1-5-26-20(14-18(23-26)13-16(2)3)21(27)22-17-7-6-10-25(15-17)19-8-11-24(4)12-9-19/h14,16-17,19H,5-13,15H2,1-4H3,(H,22,27)
• InChIKey: SQRYJKSRAMAXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8363626
• LogD (pH = 7.4): -0.1789275
• Log P: 1.8267403
• 摩尔折射率: 122.612 cm^3
• 极化性: 42.71693 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.511823

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.84
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4