N-benzyl-1-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 378567
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-3-27-21-13-12-19(25(2)17-18-10-6-4-7-11-18)16-20(21)22(24-27)23(28)26-14-8-5-9-15-26/h4,6-7,10-11,19H,3,5,8-9,12-17H2,1-2H3
• InChIKey: YYVOJZMTXQJAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-1-ethyl-N-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25750807
• LogD (pH = 7.4): 1.7339953
• Log P: 3.5549717
• 摩尔折射率: 125.8744 cm^3
• 极化性: 43.343914 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4