1-ethyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 761164
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(C(Cc1nccc(c1)C)C)C)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-7-23-18(12-17(21-23)13(2)3)19(24)22(6)15(5)11-16-10-14(4)8-9-20-16/h8-10,12-13,15H,7,11H2,1-6H3
• InChIKey: JPEUBPLHCZGPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-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): 2.9087524
• LogD (pH = 7.4): 3.1028821
• Log P: 3.1060815
• 摩尔折射率: 108.3451 cm^3
• 极化性: 36.844955 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.56
• LOG S: -1.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6