N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 504670
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-4-9-23-11-16(12(2)22-23)19(25)21-18-15-8-6-5-7-14(15)10-17(18)20-13(3)24/h5-8,11,17-18H,4,9-10H2,1-3H3,(H,20,24)(H,21,25)/t17-,18-/m1/s1
• InChIKey: XWVJKIBCUDPZBH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.532547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.391746
• LogD (pH = 7.4): 1.3918793
• Log P: 1.3918813
• 摩尔折射率: 107.4568 cm^3
• 极化性: 36.463627 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5