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

• ChemBase编号: 524989
• 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(CCCC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-4-5-11-21(2)15-9-10-17-16(14-15)18(20-22(17)3)19(24)23-12-7-6-8-13-23/h15H,4-14H2,1-3H3
• InChIKey: CSXHWBDGTDLLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-butyl-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): -0.57138634
• LogD (pH = 7.4): 0.7596399
• Log P: 2.7975895
• 摩尔折射率: 110.3868 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: 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: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3