N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 765054
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C19H25N7O/c1-14(2)12-24-6-4-8-25-16(13-24)9-15(22-25)11-21-19(27)17-10-18-20-5-3-7-26(18)23-17/h3,5,7,9-10,14H,4,6,8,11-13H2,1-2H3,(H,21,27)
• InChIKey: AQHQAGCKNDZZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.721996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5237383
• LogD (pH = 7.4): 0.22966143
• Log P: 1.3410802
• 摩尔折射率: 125.4313 cm^3
• 极化性: 38.93145 Å^3
• 极化表面积: 80.35 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: 0.36
• LOG S: -2.19
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5