3-(5-methylfuran-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 838883
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H19N5O2/c1-14-7-8-19(27-14)17-11-18(24-23-17)20(26)21-12-15-5-2-3-6-16(15)13-25-10-4-9-22-25/h2-11H,12-13H2,1H3,(H,21,26)(H,23,24)
• InChIKey: CBBQXBMSFTXMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.44104
• LogD (pH = 7.4): 2.4203255
• Log P: 2.4414372
• 摩尔折射率: 114.0314 cm^3
• 极化性: 39.160553 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6