N-cyclopropyl-5-(2-ethoxypyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 858520
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nccc1)OCC)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-18-15(5-3-8-20-18)19(26)23-9-4-10-24-14(12-23)11-16(22-24)17(25)21-13-6-7-13/h3,5,8,11,13H,2,4,6-7,9-10,12H2,1H3,(H,21,25)
• InChIKey: JYRZJCRMTVYPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-ethoxypyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-ethoxypyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2-ethoxypyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73360044
• LogD (pH = 7.4): 0.7336595
• Log P: 0.73366034
• 摩尔折射率: 111.4024 cm^3
• 极化性: 37.365505 Å^3
• 极化表面积: 89.35 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: 0.95
• LOG S: -2.7
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5