N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-hydroxy-N-methylpyrazine-2-carboxamide

• ChemBase编号: 358760
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1ncc(nc1)O)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C15H19N5O2/c1-20(15(22)12-7-17-14(21)8-16-12)9-13-10-5-3-2-4-6-11(10)18-19-13/h7-8H,2-6,9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: BEDDCQZAJRRZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-hydroxy-N-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-hydroxy-N-methylpyrazine-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-hydroxy-N-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.693815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2835422
• LogD (pH = 7.4): 1.2815102
• Log P: 1.2836815
• 摩尔折射率: 82.4309 cm^3
• 极化性: 30.442755 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.95
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3