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

• ChemBase编号: 736183
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(C)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H32N4O/c1-3-13-28-22-12-11-20(25-17-19-10-6-5-9-18(19)2)16-21(22)23(26-28)24(29)27-14-7-4-8-15-27/h3,5-6,9-10,20,25H,1,4,7-8,11-17H2,2H3
• InChIKey: LLDVEPDAVUZDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-methylbenzyl)-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): 0.8858824
• LogD (pH = 7.4): 1.9757315
• Log P: 4.059787
• 摩尔折射率: 130.035 cm^3
• 极化性: 44.950783 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.09
• LOG S: -5.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6