(3S,4S)-4-cyclopropyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 831636
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c22-15(11-3-4-17-14(5-11)21-8-18-19-9-21)20-6-12(10-1-2-10)13(7-20)16(23)24/h3-5,8-10,12-13H,1-2,6-7H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: SOPSSWQLSLENCR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7771237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8863232
• LogD (pH = 7.4): -3.4180875
• Log P: -0.30266777
• 摩尔折射率: 96.6969 cm^3
• 极化性: 31.695164 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.82
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4