N-cyclopropyl-5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 500340
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nn2c(c1)CN(C(=O)C1NCC=C1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)C1NCC=C1
• InChI: InChI=1S/C15H19N5O2/c21-14(17-10-3-4-10)13-8-11-9-19(6-7-20(11)18-13)15(22)12-2-1-5-16-12/h1-2,8,10,12,16H,3-7,9H2,(H,17,21)
• InChIKey: CMCNOEIWYJAQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7727294
• LogD (pH = 7.4): -2.402877
• Log P: -0.68029803
• 摩尔折射率: 92.7273 cm^3
• 极化性: 30.586668 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.88
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3