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

• ChemBase编号: 358451
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H26N6O2/c1-12-3-6-16-15(9-12)18(23-22-16)20(28)25-7-2-8-26-14(11-25)10-17(24-26)19(27)21-13-4-5-13/h10,12-13H,2-9,11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: JRGZUVNVSAMANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.236325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9950111
• LogD (pH = 7.4): 0.9950499
• Log P: 0.99511296
• 摩尔折射率: 117.2059 cm^3
• 极化性: 39.031345 Å^3
• 极化表面积: 95.91 Å^2