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

• ChemBase编号: 561146
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(ncc(c1)C(=O)NCc1n2c(nn1)CCCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H22N6O2/c1-27-16-8-5-4-7-15(16)25-13-14(11-21-25)19(26)20-12-18-23-22-17-9-3-2-6-10-24(17)18/h4-5,7-8,11,13H,2-3,6,9-10,12H2,1H3,(H,20,26)
• InChIKey: SHMKAOKWLKYANB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1569203
• LogD (pH = 7.4): 1.1573029
• Log P: 1.1573083
• 摩尔折射率: 103.4033 cm^3
• 极化性: 38.469246 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5