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

• ChemBase编号: 598162
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1)cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C24H28N4O/c1-4-14-28-22-13-12-19(15-21(22)23(26-28)24(29)27(2)3)25-16-18-10-7-9-17-8-5-6-11-20(17)18/h4-11,19,25H,1,12-16H2,2-3H3
• InChIKey: HFJQMEXWNODAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(naphthalen-1-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(naphthalen-1-ylmethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-[(1-naphthylmethyl)amino]-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): 0.48679468
• LogD (pH = 7.4): 1.4117976
• Log P: 3.6854763
• 摩尔折射率: 129.302 cm^3
• 极化性: 45.930607 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: 2.62
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6