3-ethyl-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 335753
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCCN(C1)C)CCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-4-20-15-21(25(3)23-20)22(27)26(14-12-18-9-6-5-7-10-18)17-19-11-8-13-24(2)16-19/h5-7,9-10,15,19H,4,8,11-14,16-17H2,1-3H3
• InChIKey: NXFWSAWKMXBORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
• 别名: 3-ethyl-1-methyl-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.106344
• LogD (pH = 7.4): 1.5622401
• Log P: 2.9931033
• 摩尔折射率: 122.467 cm^3
• 极化性: 42.310432 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.64
• LOG S: -3.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6