3-(5-methylfuran-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 818018
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H20N6O2/c1-11-6-7-14(25-11)12-9-13(20-19-12)17(24)18-10-16-22-21-15-5-3-2-4-8-23(15)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: YMOGSJWQKHFTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-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: 8.688686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7455714
• LogD (pH = 7.4): 0.72498584
• Log P: 0.74622995
• 摩尔折射率: 94.4481 cm^3
• 极化性: 35.281128 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.26
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 4