2-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 595788
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-13-10-14(2)25(23-13)12-15-11-17(22-21-15)19(26)24-9-5-7-18(24)16-6-3-4-8-20-16/h3-4,6,8,10-11,18H,5,7,9,12H2,1-2H3,(H,21,22)
• InChIKey: TWJLEFYPXAZXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 2-[1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]pyridine

理论计算性质

JChem

• Acid pKa: 9.07822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.553499
• LogD (pH = 7.4): 1.5615538
• Log P: 1.5705646
• 摩尔折射率: 110.5997 cm^3
• 极化性: 37.00659 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4