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

• ChemBase编号: 500026
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(c2cc(C(=O)N[C@@H]3C[C@H](N(C3)C)CO)ccc2)cnnc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H19N5O2/c1-19-7-12(6-14(19)8-21)18-15(22)11-3-2-4-13(5-11)20-9-16-17-10-20/h2-5,9-10,12,14,21H,6-8H2,1H3,(H,18,22)/t12-,14+/m1/s1
• InChIKey: BUPRPBDHYHGBQQ-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.892174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.181486
• LogD (pH = 7.4): -1.4317089
• Log P: -0.8132135
• 摩尔折射率: 94.7459 cm^3
• 极化性: 31.842215 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.19
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4