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

• ChemBase编号: 843304
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(OC)ccc2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C25H30N4O2/c1-5-14-29-22-12-11-18(15-20(22)24(27-29)25(30)28(2)3)26-16-21-19-9-7-6-8-17(19)10-13-23(21)31-4/h5-10,13,18,26H,1,11-12,14-16H2,2-4H3
• InChIKey: HEUFCNPZRHQEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-{[(2-methoxy-1-naphthyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43102854
• LogD (pH = 7.4): 1.7908552
• Log P: 3.527805
• 摩尔折射率: 135.7652 cm^3
• 极化性: 48.42295 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6