5-(cyclopentylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 467183
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCC1)CC
• InChI: InChI=1S/C16H26N4O/c1-3-20-14-9-8-12(18-11-6-4-5-7-11)10-13(14)15(19-20)16(21)17-2/h11-12,18H,3-10H2,1-2H3,(H,17,21)
• InChIKey: BNEFRDUSZPPLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.491377
• LogD (pH = 7.4): -0.7962032
• Log P: 1.7281103
• 摩尔折射率: 95.3416 cm^3
• 极化性: 31.910511 Å^3
• 极化表面积: 58.95 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: 1.55
• LOG S: -3.38
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3