3-[(3R,4S)-3-(3-methyl-1-propyl-1H-pyrazole-4-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 794077
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)C
• InChI: InChI=1S/C18H30N4O3/c1-5-7-22-10-15(13(4)20-22)18(25)19-16-11-21(8-6-17(23)24)9-14(16)12(2)3/h10,12,14,16H,5-9,11H2,1-4H3,(H,19,25)(H,23,24)/t14-,16+/m1/s1
• InChIKey: CZBAGRPBKTVDRZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(3-methyl-1-propyl-1H-pyrazole-4-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3S,4R)-3-isopropyl-4-(3-methyl-1-propylpyrazole-4-amido)pyrrolidin-1-yl]propanoic acid
• 别名: 3-((3S*,4R*)-3-isopropyl-4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3235402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3529794
• LogD (pH = 7.4): -1.3580145
• Log P: -1.3515329
• 摩尔折射率: 107.7363 cm^3
• 极化性: 36.938618 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8