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

• ChemBase编号: 376920
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCN(CC)CC)CC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)CCN(CC)CC
• InChI: InChI=1S/C23H37N5O2/c1-6-27(7-2)13-14-28(8-3)18-11-12-21-20(16-18)22(24-26(21)5)23(29)25(4)17-19-10-9-15-30-19/h9-10,15,18H,6-8,11-14,16-17H2,1-5H3
• InChIKey: UJOHWGGGEQZZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl](ethyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(diethylamino)ethyl](ethyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[[2-(diethylamino)ethyl](ethyl)amino]-N-(2-furylmethyl)-N,1-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): -1.3131566
• LogD (pH = 7.4): 0.14449646
• Log P: 2.4971128
• 摩尔折射率: 133.6396 cm^3
• 极化性: 46.144978 Å^3
• 极化表面积: 57.75 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.48
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 6