N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 582999
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1[nH]c(c(c1CCC(=O)NC(C1CC1)c1nccc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-11-8-9-19-16(10-11)18(14-4-5-14)20-17(23)7-6-15-12(2)13(3)21-22-15/h8-10,14,18H,4-7H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: JSQQKHSDKNOFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.459927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.381455
• LogD (pH = 7.4): 2.4565527
• Log P: 2.4576063
• 摩尔折射率: 90.802 cm^3
• 极化性: 34.487022 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.57
• LOG S: -1.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6