4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 745919
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)C1CN(c2cc(C(=O)NCc3occc3)ncc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-15(2)25(23-14)17-6-8-24(13-17)16-5-7-21-19(11-16)20(26)22-12-18-4-3-9-27-18/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3,(H,22,26)
• InChIKey: IEXSPOPLJZFXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-N-(2-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.34353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5531657
• LogD (pH = 7.4): 1.6163485
• Log P: 1.617218
• 摩尔折射率: 114.2365 cm^3
• 极化性: 38.205345 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.31
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5