3-methyl-1-propyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 579338
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C15H22N6O/c1-3-7-20-10-12(11(2)19-20)15(22)16-9-14-18-17-13-6-4-5-8-21(13)14/h10H,3-9H2,1-2H3,(H,16,22)
• InChIKey: OIGXJFWKXGFOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.339964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2226351
• LogD (pH = 7.4): 0.2231461
• Log P: 0.22315307
• 摩尔折射率: 96.7449 cm^3
• 极化性: 31.07123 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.05
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5