N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 750754
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(Cc1nccc(c1)C)C)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)CCc1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C19H28N4O/c1-13-9-10-20-17(11-13)12-14(2)22(5)19(24)8-7-18-15(3)21-23(6)16(18)4/h9-11,14H,7-8,12H2,1-6H3
• InChIKey: ACXWRIOLQHFPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0102637
• LogD (pH = 7.4): 2.2068152
• Log P: 2.2100456
• 摩尔折射率: 108.3197 cm^3
• 极化性: 36.975296 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: 1.85
• LOG S: -1.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6