(3S,4S)-4-cyclopropyl-1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 408230
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C)C
• InChI: InChI=1S/C17H26N4O3/c1-11-8-15(21(18-11)7-6-19(2)3)16(22)20-9-13(12-4-5-12)14(10-20)17(23)24/h8,12-14H,4-7,9-10H2,1-3H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: OPGSROOUKWPGBB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7034578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5448549
• LogD (pH = 7.4): -2.582653
• Log P: -2.5422232
• 摩尔折射率: 101.7672 cm^3
• 极化性: 34.389244 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.32
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6