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

• ChemBase编号: 639038
• 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)NCCC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-4-12-25-19-9-8-17(22-11-10-16(2)3)15-18(19)20(23-25)21(26)24-13-6-5-7-14-24/h4,16-17,22H,1,5-15H2,2-3H3
• InChIKey: DONSMICPCMOCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-methylbutyl)-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: 1
• LogD (pH = 5.5): 0.2180446
• LogD (pH = 7.4): 0.97825444
• Log P: 3.4328105
• 摩尔折射率: 118.8034 cm^3
• 极化性: 40.9543 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6