[(2S,4R)-4-(dimethylamino)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 630692
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-5-6-18-9-14(11(2)16-18)15(21)19-8-12(17(3)4)7-13(19)10-20/h9,12-13,20H,5-8,10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: AQFBTVNSBZRTLV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• 极化性: 31.50569 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.09099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8285682
• LogD (pH = 7.4): -1.0770621
• Log P: 0.046310265
• 摩尔折射率: 94.2455 cm^3

Provided by Chembridge

• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.9