N,1-dimethyl-N-(2-methylpropyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 640664
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC(C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)13-21(3)15-8-9-17-16(12-15)18(20-22(17)4)19(24)23-10-6-5-7-11-23/h14-15H,5-13H2,1-4H3
• InChIKey: NLNOUYJSAQIDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(2-methylpropyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-dimethyl-N-(2-methylpropyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-isobutyl-N,1-dimethyl-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): -0.70460486
• LogD (pH = 7.4): 0.43995535
• Log P: 2.7179937
• 摩尔折射率: 110.2574 cm^3
• 极化性: 37.431587 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3