4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

• ChemBase编号: 841417
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1n(c(cc1C)C)CCCC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C15H26N4O2/c1-11-7-12(2)19(17-11)6-4-5-15(21)16-13-8-14(10-20)18(3)9-13/h7,13-14,20H,4-6,8-10H2,1-3H3,(H,16,21)/t13-,14+/m1/s1
• InChIKey: XJVRACFCBNXKFJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.995959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0287626
• LogD (pH = 7.4): -1.2568617
• Log P: -0.5110605
• 摩尔折射率: 93.5087 cm^3
• 极化性: 31.713959 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.88
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6