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

• ChemBase编号: 765059
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)11-13-23-18-9-10-20-19(15-18)21(25-26(20)3)22(27)24-14-12-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3,(H,24,27)
• InChIKey: LLMOFHDCQJYWFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42561242
• LogD (pH = 7.4): 1.1823196
• Log P: 3.640653
• 摩尔折射率: 121.9696 cm^3
• 极化性: 42.23449 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
• Acid pKa: 14.291622

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.8
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7