3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 661250
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14-4-5-19(27-14)17-11-18(24-23-17)20(26)25(16-6-9-21-10-7-16)13-15-3-2-8-22-12-15/h2-5,8,11-12,16,21H,6-7,9-10,13H2,1H3,(H,23,24)
• InChIKey: BLFYHWBHOZFVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.639738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3451018
• LogD (pH = 7.4): -1.4954894
• Log P: -0.4653864
• 摩尔折射率: 103.4116 cm^3
• 极化性: 40.10631 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -0.99
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5