N-benzyl-5-(ethylamino)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 447857
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-20-15-10-11-17-16(12-15)18(21-23(17)3)19(24)22(2)13-14-8-6-5-7-9-14/h5-9,15,20H,4,10-13H2,1-3H3
• InChIKey: HNUXJCPJBKCXPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87834275
• LogD (pH = 7.4): 0.036343966
• Log P: 2.3215575
• 摩尔折射率: 108.4377 cm^3
• 极化性: 36.703224 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3