1-ethyl-N-(1-methylpiperidin-4-yl)-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 647586
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CCN(CC1)C)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-26-20(14-19(23-26)16(2)3)21(27)25(15-17-6-10-22-11-7-17)18-8-12-24(4)13-9-18/h6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1-4H3
• InChIKey: RDRUGJYXMGGHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(1-methylpiperidin-4-yl)-3-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(1-methyl-4-piperidinyl)-N-(4-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): -1.0532937
• LogD (pH = 7.4): 0.8073845
• Log P: 1.8844064
• 摩尔折射率: 120.159 cm^3
• 极化性: 41.40242 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.39
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6