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

• ChemBase编号: 452472
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H32N4O2/c1-4-28-14-8-13-23-18-11-12-20-19(15-18)21(24-26(20)3)22(27)25(2)16-17-9-6-5-7-10-17/h5-7,9-10,18,23H,4,8,11-16H2,1-3H3
• InChIKey: BJRMZLCRAKDJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.5

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86266446
• LogD (pH = 7.4): 0.07446722
• Log P: 2.3345418
• 摩尔折射率: 124.3466 cm^3
• 极化性: 42.91997 Å^3
• 极化表面积: 59.39 Å^2