3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 564097
• 分子式: C15H24ClN5O2
• 平均质量: 341.83636
• 单一同位素质量: 341.16185271
• SMILES: n1c(n[nH]c1CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCOC)Cl
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C15H24ClN5O2/c1-23-7-6-21-8-11(10-2-3-10)12(9-21)17-14(22)5-4-13-18-15(16)20-19-13/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19,20)/t11-,12+/m1/s1
• InChIKey: YDOGJLALLYTMMV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• 摩尔折射率: 89.864 cm^3
• 极化性: 34.249508 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.205521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4846447
• LogD (pH = 7.4): -0.8167329
• Log P: -0.31020737

Provided by Chembridge

• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.02