1-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 368022
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(ncc1)Cc1c(OC)cccc1)NC(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H23N7O2/c1-28-15-7-3-2-6-14(15)13-26-16(9-10-21-26)22-19(27)20-12-18-24-23-17-8-4-5-11-25(17)18/h2-3,6-7,9-10H,4-5,8,11-13H2,1H3,(H2,20,22,27)
• InChIKey: RMVVRJBUWMPLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.273501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9216271
• LogD (pH = 7.4): 0.9220638
• Log P: 0.92206997
• 摩尔折射率: 117.6712 cm^3
• 极化性: 39.075214 Å^3
• 极化表面积: 98.89 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: 1.26
• LOG S: -3.06
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 6