5-(cyclopropylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 657770
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NC1CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-21-20(25)19-17-13-16(22-15-7-8-15)9-10-18(17)24(23-19)12-11-14-5-3-2-4-6-14/h2-6,15-16,22H,7-13H2,1H3,(H,21,25)
• InChIKey: DGDZUMSSNMFPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopropylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopropylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.66229224
• LogD (pH = 7.4): 0.5057167
• Log P: 2.4952993
• 摩尔折射率: 110.7586 cm^3
• 极化性: 37.740654 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: 2.0
• LOG S: -4.58
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6