N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 578972
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C16H21N5O2/c1-20-6-3-7-21-13(11-20)8-14(19-21)16(23)18-10-15(22)12-4-2-5-17-9-12/h2,4-5,8-9,15,22H,3,6-7,10-11H2,1H3,(H,18,23)
• InChIKey: JZIGYZSDUSITSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxy-2-pyridin-3-ylethyl)-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: 13.627642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.098666
• LogD (pH = 7.4): -0.6649036
• Log P: -0.512429
• 摩尔折射率: 98.2993 cm^3
• 极化性: 32.915913 Å^3
• 极化表面积: 83.28 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: -1.14
• LOG S: -0.54
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4