1-methyl-3-propyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 642957
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H24N6O/c1-3-7-12-10-13(21(2)20-12)16(23)17-11-15-19-18-14-8-5-4-6-9-22(14)15/h10H,3-9,11H2,1-2H3,(H,17,23)
• InChIKey: OUZRWHGBOAUFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.286389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8530224
• LogD (pH = 7.4): 0.853491
• Log P: 0.853497
• 摩尔折射率: 101.1787 cm^3
• 极化性: 32.90566 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: 0.7
• LOG S: -2.1
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5