N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)ethyl]pyridine-3-carboxamide

• ChemBase编号: 365699
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H19N5O2/c22-15(11-4-3-7-17-10-11)18-8-9-19-16(23)14-12-5-1-2-6-13(12)20-21-14/h3-4,7,10H,1-2,5-6,8-9H2,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: CFUWDLJTVOHHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.98889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6072036
• LogD (pH = 7.4): 0.61224335
• Log P: 0.61230916
• 摩尔折射率: 86.7694 cm^3
• 极化性: 31.721102 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.98
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5