1-benzyl-N,N-dimethyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 691076
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCOC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)28-13-12-23-18-10-11-20-19(14-18)21(22(27)25(3)4)24-26(20)15-17-8-6-5-7-9-17/h5-9,16,18,23H,10-15H2,1-4H3
• InChIKey: TUJZWMWPFKAGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[(2-isopropoxyethyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(2-isopropoxyethyl)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: 1
• LogD (pH = 5.5): -0.38574043
• LogD (pH = 7.4): 1.0173017
• Log P: 2.691157
• 摩尔折射率: 123.9 cm^3
• 极化性: 42.92094 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: 1.2
• LOG S: -4.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7