N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 512654
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H26N6O/c1-3-23-8-6-18-16(23)12-22-7-4-5-14(11-22)10-19-17(24)15-9-13(2)20-21-15/h6,8-9,14H,3-5,7,10-12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: YNZSORQBIUPASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.877946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4678717
• LogD (pH = 7.4): -0.04524876
• Log P: 0.19173463
• 摩尔折射率: 94.8995 cm^3
• 极化性: 35.447052 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.04
• LOG S: -2.95
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6