1-ethyl-N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694048
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC12N(CCC2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC12CCCN2CCC1)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-4-21-15(11-14(19-21)13(2)3)16(22)18-12-17-7-5-9-20(17)10-6-8-17/h11,13H,4-10,12H2,1-3H3,(H,18,22)
• InChIKey: INZYZBFSYKWOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(hexahydropyrrolizin-7a-ylmethyl)-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.390864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3553674
• LogD (pH = 7.4): 0.123131834
• Log P: 1.9408989
• 摩尔折射率: 100.0164 cm^3
• 极化性: 33.82446 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5