N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 816931
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c([nH]nc1)c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2/c1-20-7-12(6-13(20)8-21)18-15(22)11-4-2-10(3-5-11)14-16-9-17-19-14/h2-5,9,12-13,21H,6-8H2,1H3,(H,18,22)(H,16,17,19)/t12-,13+/m1/s1
• InChIKey: WCUQZFNQQPMLNP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-(2H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -1.85

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.39409
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2938564
• LogD (pH = 7.4): -0.6083945
• Log P: -0.39202583
• 摩尔折射率: 94.5444 cm^3
• 极化性: 31.830204 Å^3
• 极化表面积: 94.14 Å^2