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

• ChemBase编号: 757587
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)C)C(=O)N(C)C
• InChI: InChI=1S/C20H35N5O/c1-7-12-25-18-11-10-16(23(6)13-14-24(8-2)9-3)15-17(18)19(21-25)20(26)22(4)5/h7,16H,1,8-15H2,2-6H3
• InChIKey: WEMLYLDOFVAIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl](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-(diethylamino)ethyl](methyl)amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[[2-(diethylamino)ethyl](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: 0
• LogD (pH = 5.5): -1.5588154
• LogD (pH = 7.4): -0.21591012
• Log P: 2.0868347
• 摩尔折射率: 121.0502 cm^3
• 极化性: 41.36834 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6