N-methyl-N-(2-methylpropyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 393797
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-5-11-25-19-10-9-17(23(4)15-16(2)3)14-18(19)20(22-25)21(26)24-12-7-6-8-13-24/h5,16-17H,1,6-15H2,2-4H3
• InChIKey: SAEOZOCYTHIUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-isobutyl-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): 0.027721548
• LogD (pH = 7.4): 1.17724
• Log P: 3.4492435
• 摩尔折射率: 119.4201 cm^3
• 极化性: 40.954292 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5