N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide

• ChemBase编号: 397533
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CCc1n[nH]c(c1C)C)C
• Canonical SMILES: CN(C(=O)CCc1n[nH]c(c1C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C18H29N5O/c1-11(2)23-15(6)16(14(5)21-23)10-22(7)18(24)9-8-17-12(3)13(4)19-20-17/h11H,8-10H2,1-7H3,(H,19,20)
• InChIKey: DFBCCOOUMWJMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.841649
• LogD (pH = 7.4): 1.8436767
• Log P: 1.8437026
• 摩尔折射率: 109.4613 cm^3
• 极化性: 36.446968 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6