1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 861233
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2ncccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-13-15(14(2)21(3)20-13)9-10-18(23)22-12-6-8-17(22)16-7-4-5-11-19-16/h4-5,7,11,17H,6,8-10,12H2,1-3H3
• InChIKey: ZLUJAMXIPUSZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.643997
• LogD (pH = 7.4): 1.6605755
• Log P: 1.6607902
• 摩尔折射率: 101.4466 cm^3
• 极化性: 34.48157 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4