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

• ChemBase编号: 521742
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H22N6O2/c1-27-14-7-5-6-13(10-14)15-11-16(22-21-15)19(26)20-12-18-24-23-17-8-3-2-4-9-25(17)18/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,20,26)(H,21,22)
• InChIKey: JLFXFEHEDYWXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-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: 9.353584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3282913
• LogD (pH = 7.4): 1.3240577
• Log P: 1.3287507
• 摩尔折射率: 103.3707 cm^3
• 极化性: 39.135914 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.44
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5