1-(cyclohexylmethyl)-N,N-dimethyl-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 346820
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(NC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H34N4O/c1-14(2)21-16-10-11-18-17(12-16)19(20(25)23(3)4)22-24(18)13-15-8-6-5-7-9-15/h14-16,21H,5-13H2,1-4H3
• InChIKey: UFGSMJMSXNGYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(isopropylamino)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(isopropylamino)-N,N-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): -0.07913358
• LogD (pH = 7.4): 0.7684977
• Log P: 3.1279428
• 摩尔折射率: 113.9889 cm^3
• 极化性: 39.27288 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: 2.13
• LOG S: -4.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4