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

• ChemBase编号: 725106
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1c2c(ccc1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1cccc2)C)C(=O)N(C)C
• InChI: InChI=1S/C25H30N4O/c1-5-15-29-23-14-13-20(16-22(23)24(26-29)25(30)27(2)3)28(4)17-19-11-8-10-18-9-6-7-12-21(18)19/h5-12,20H,1,13-17H2,2-4H3
• InChIKey: NXHIKQOXDSTLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[methyl(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-[methyl(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-[methyl(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: 0
• LogD (pH = 5.5): 0.6564122
• LogD (pH = 7.4): 1.8465177
• Log P: 4.0685244
• 摩尔折射率: 134.5967 cm^3
• 极化性: 47.776752 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: 3.09
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6