(3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 852988
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-3-14-13(16(18)21(2)20-14)10-22-8-11(12(9-22)17(23)24)15-6-4-5-7-19-15/h4-7,11-12H,3,8-10H2,1-2H3,(H,23,24)/t11-,12-/m1/s1
• InChIKey: ZJPRVBDTJKGSMN-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.262245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.961754
• LogD (pH = 7.4): -0.99636436
• Log P: -0.96132606
• 摩尔折射率: 103.0901 cm^3
• 极化性: 35.493557 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.71
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5