1-benzyl-5-[butyl(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 468344
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(CCCC)C)C(=O)N(C)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-5-6-14-25(4)18-12-13-20-19(15-18)21(22(27)24(2)3)23-26(20)16-17-10-8-7-9-11-17/h7-11,18H,5-6,12-16H2,1-4H3
• InChIKey: VFPUVRDRWKGJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[butyl(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[butyl(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[butyl(methyl)amino]-N,N-dimethyl-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: 0
• LogD (pH = 5.5): 0.30450574
• LogD (pH = 7.4): 1.6402122
• Log P: 3.6716967
• 摩尔折射率: 122.8574 cm^3
• 极化性: 42.23332 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5