5-[(adamantan-2-ylmethyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 616343
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N(C)C
• InChI: InChI=1S/C24H36N4O/c1-4-7-28-22-6-5-19(13-20(22)23(26-28)24(29)27(2)3)25-14-21-17-9-15-8-16(11-17)12-18(21)10-15/h4,15-19,21,25H,1,5-14H2,2-3H3
• InChIKey: SAQUOXDSIDZPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(adamantan-2-ylmethyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(adamantan-2-ylmethyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-adamantylmethyl)amino]-1-allyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08033856
• LogD (pH = 7.4): 0.662344
• Log P: 3.3064342
• 摩尔折射率: 128.5742 cm^3
• 极化性: 45.02165 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: 2.7
• LOG S: -5.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6