N-benzyl-5-[(3-methoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 566529
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-24(15-16-8-5-4-6-9-16)21(26)20-18-14-17(22-12-7-13-27-3)10-11-19(18)25(2)23-20/h4-6,8-9,17,22H,7,10-15H2,1-3H3
• InChIKey: CKBJKOVCPHHTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(3-methoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(3-methoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[(3-methoxypropyl)amino]-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: 1
• LogD (pH = 5.5): -1.2194735
• LogD (pH = 7.4): -0.28234985
• Log P: 1.977734
• 摩尔折射率: 119.598 cm^3
• 极化性: 41.078663 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7