3-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 596934
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H15N5O/c1-8-5-15-10(6-14-8)7-16-13(19)12-4-11(17-18-12)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,16,19)(H,17,18)
• InChIKey: QAPGIRWVXNSJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31524944
• LogD (pH = 7.4): -0.31718528
• Log P: -0.315116
• 摩尔折射率: 69.9568 cm^3
• 极化性: 26.13116 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.84
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4