1-ethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 407716
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCNc1ccc(cn1)C)C(C)C
• InChI: InChI=1S/C18H27N5O/c1-5-23-16(11-15(22-23)13(2)3)18(24)20-10-6-9-19-17-8-7-14(4)12-21-17/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,19,21)(H,20,24)
• InChIKey: TWULACCYXHWYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1324433
• LogD (pH = 7.4): 2.2047758
• Log P: 2.3517888
• 摩尔折射率: 109.7015 cm^3
• 极化性: 36.14898 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8