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

• ChemBase编号: 372115
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCN(CC)CC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C)CC
• InChI: InChI=1S/C22H35N5O2/c1-6-27(7-2)13-12-24(3)17-10-11-20-19(15-17)21(23-26(20)5)22(28)25(4)16-18-9-8-14-29-18/h8-9,14,17H,6-7,10-13,15-16H2,1-5H3
• InChIKey: YXSJZKHTRVZIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl](methyl)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](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[[2-(diethylamino)ethyl](methyl)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): -1.5075561
• LogD (pH = 7.4): -0.1632368
• Log P: 2.1403048
• 摩尔折射率: 128.891 cm^3
• 极化性: 44.304737 Å^3
• 极化表面积: 57.75 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.89
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 6