3-(5-methylfuran-2-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 669004
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-14-6-7-19(27-14)16-11-17(24-23-16)20(26)22-13-18(25-9-2-3-10-25)15-5-4-8-21-12-15/h4-8,11-12,18H,2-3,9-10,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: BDIJKAXXJGRWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.732777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5839467
• LogD (pH = 7.4): 1.0879018
• Log P: 1.3162099
• 摩尔折射率: 103.5888 cm^3
• 极化性: 40.10586 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.32
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6