1-ethyl-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 470404
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCC(C)C)CC2)CC
• InChI: InChI=1S/C16H28N4O/c1-5-20-14-7-6-12(18-9-8-11(2)3)10-13(14)15(19-20)16(21)17-4/h11-12,18H,5-10H2,1-4H3,(H,17,21)
• InChIKey: ZJKCFLCVPMVJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-[(3-methylbutyl)amino]-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): -1.230616
• LogD (pH = 7.4): -0.47265536
• Log P: 1.9843266
• 摩尔折射率: 97.3506 cm^3
• 极化性: 32.636284 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4