N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 411555
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCn1cnnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C20H25N5O2/c1-14-2-4-15(5-3-14)17-10-25(11-18(17)23-20(27)16-6-7-16)19(26)8-9-24-12-21-22-13-24/h2-5,12-13,16-18H,6-11H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: HMBYYFGNVUZLNA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.336003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3495399
• LogD (pH = 7.4): 0.3498121
• Log P: 0.34981558
• 摩尔折射率: 103.4373 cm^3
• 极化性: 38.853104 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6