N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyrazine-2-carboxamide

• ChemBase编号: 540383
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1nccnc1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1cnccn1)C(C1CC1)C
• InChI: InChI=1S/C14H17N5O/c1-9-7-17-19(10(2)11-3-4-11)13(9)18-14(20)12-8-15-5-6-16-12/h5-8,10-11H,3-4H2,1-2H3,(H,18,20)
• InChIKey: IGIWGEVNXNKGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]pyrazine-2-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.87922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2433044
• LogD (pH = 7.4): 1.2433465
• Log P: 1.2433609
• 摩尔折射率: 86.4644 cm^3
• 极化性: 28.146544 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.53
• LOG S: -1.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4