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

• ChemBase编号: 686634
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)CC)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)CC)C(=O)N(C)C
• InChI: InChI=1S/C21H37N5O/c1-7-13-26-19-12-11-17(25(10-4)15-14-24(8-2)9-3)16-18(19)20(22-26)21(27)23(5)6/h7,17H,1,8-16H2,2-6H3
• InChIKey: MKXFBMUDFMBSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl](ethyl)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](ethyl)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](ethyl)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): -1.3638741
• LogD (pH = 7.4): 0.092372395
• Log P: 2.4436426
• 摩尔折射率: 125.7988 cm^3
• 极化性: 43.211166 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.63
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6