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

• ChemBase编号: 608184
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)Cc1cccnc1)CC(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-20(12-19(24-26)11-16(2)3)21(27)23-18-8-6-10-25(15-18)14-17-7-5-9-22-13-17/h5,7,9,12-13,16,18H,4,6,8,10-11,14-15H2,1-3H3,(H,23,27)
• InChIKey: WHFWQDSXJZBEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.51182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50940573
• LogD (pH = 7.4): 2.0534778
• Log P: 2.3067348
• 摩尔折射率: 119.6166 cm^3
• 极化性: 41.40312 Å^3
• 极化表面积: 63.05 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: 1.64
• LOG S: -2.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7