N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 341200
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc(ncc1)NC)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-18-16-10-12(8-9-19-16)17(23)22(2)11-15-13-6-4-3-5-7-14(13)20-21-15/h8-10H,3-7,11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: JWZDXQGEUQELER-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}-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8034652
• LogD (pH = 7.4): 1.8906059
• Log P: 1.891847
• 摩尔折射率: 93.1727 cm^3
• 极化性: 33.655136 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4