N-methyl-5-[(3-methylbutyl)amino]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 834360
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCC(C)C)CC2)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-16(2)11-13-24-18-9-10-20-19(15-18)21(22(27)23-3)25-26(20)14-12-17-7-5-4-6-8-17/h4-8,16,18,24H,9-15H2,1-3H3,(H,23,27)
• InChIKey: FJBLVEKLLMUMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42572877
• LogD (pH = 7.4): 1.1839249
• Log P: 3.640653
• 摩尔折射率: 121.9696 cm^3
• 极化性: 42.156597 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.43
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7