N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 510018
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N4O2/c22-17(13-7-12-3-1-2-4-16(12)23-11-13)19-9-14-8-15-10-18-5-6-21(15)20-14/h1-4,8,13,18H,5-7,9-11H2,(H,19,22)
• InChIKey: NIRDSVUCKKGJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.826787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4588906
• LogD (pH = 7.4): 0.20943703
• Log P: 0.63604724
• 摩尔折射率: 97.3869 cm^3
• 极化性: 33.334312 Å^3
• 极化表面积: 68.18 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: -0.18
• LOG S: -2.63
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3