3-[(dimethylamino)methyl]-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 729748
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12-16(13(2)22(5)19-12)14-9-15(23(6)20-14)17(25)24-8-7-18(26,11-24)10-21(3)4/h9,26H,7-8,10-11H2,1-6H3
• InChIKey: YDNCAVQZLHQBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5855625
• LogD (pH = 7.4): -1.986637
• Log P: -0.38852024
• 摩尔折射率: 123.8871 cm^3
• 极化性: 39.101448 Å^3
• 极化表面积: 79.42 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: -1.88
• LOG S: -1.53
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4