5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 691818
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2cc(n[nH]2)C(=O)N(Cc2cc(OC)ccc2)CC=C)c(n(nc1)C)C
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H23N5O2/c1-5-9-25(13-15-7-6-8-16(10-15)27-4)20(26)19-11-18(22-23-19)17-12-21-24(3)14(17)2/h5-8,10-12H,1,9,13H2,2-4H3,(H,22,23)
• InChIKey: XGSOJRBAUAAWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-1',5'-dimethyl-1'H,2H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.695767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4538164
• LogD (pH = 7.4): 2.4518318
• Log P: 2.453972
• 摩尔折射率: 117.5505 cm^3
• 极化性: 40.490963 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7