N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 846628
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H29N5O2/c1-24-8-3-9-26-18(15-24)13-20(23-26)21(28)22-17-6-10-25(11-7-17)14-16-4-2-5-19(27)12-16/h2,4-5,12-13,17,27H,3,6-11,14-15H2,1H3,(H,22,28)
• InChIKey: AVESPGXDZGOTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.435292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8144352
• LogD (pH = 7.4): 0.30346647
• Log P: 0.88005483
• 摩尔折射率: 121.9257 cm^3
• 极化性: 41.94494 Å^3
• 极化表面积: 73.63 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: 0.53
• LOG S: -1.87
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4