1-ethyl-3-(2-methylpropyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 836738
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nnc2n1CCCC2)CC(C)C
• InChI: InChI=1S/C17H26N6O/c1-4-23-14(10-13(21-23)9-12(2)3)17(24)18-11-16-20-19-15-7-5-6-8-22(15)16/h10,12H,4-9,11H2,1-3H3,(H,18,24)
• InChIKey: MASOUOVJQHKMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0522915
• LogD (pH = 7.4): 1.0527495
• Log P: 1.0527554
• 摩尔折射率: 105.8749 cm^3
• 极化性: 34.73995 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.02
• LOG S: -2.48
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6