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

• ChemBase编号: 529503
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)CC
• InChI: InChI=1S/C19H32N4O/c1-4-21(5-2)15-10-11-17-16(14-15)18(20-23(17)6-3)19(24)22-12-8-7-9-13-22/h15H,4-14H2,1-3H3
• InChIKey: LOOQHQJSVLZVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-triethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,N,1-triethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,1-triethyl-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): -0.8215567
• LogD (pH = 7.4): 0.51807874
• Log P: 2.5441146
• 摩尔折射率: 110.759 cm^3
• 极化性: 37.43143 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: 1.96
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1