3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-5-(phenoxymethyl)-1H-pyrazole

• ChemBase编号: 823712
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-10-16-12-23(8-5-9-24(16)22-14)19(25)18-11-15(20-21-18)13-26-17-6-3-2-4-7-17/h2-4,6-7,10-11H,5,8-9,12-13H2,1H3,(H,20,21)
• InChIKey: INYZVNMVTLNXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-5-(phenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-5-(phenoxymethyl)-1H-pyrazole
• 别名: 2-methyl-5-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.0768385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5394189
• LogD (pH = 7.4): 1.5393143
• Log P: 1.5402148
• 摩尔折射率: 110.0799 cm^3
• 极化性: 36.899654 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.32
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4