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

• ChemBase编号: 603783
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCOC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H36N4O2/c1-14(2)13-24-18-9-8-16(21-10-7-11-26-15(3)4)12-17(18)19(22-24)20(25)23(5)6/h14-16,21H,7-13H2,1-6H3
• InChIKey: DXKVEWZOZTWYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[3-(propan-2-yloxy)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(3-isopropoxypropyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-5-[(3-isopropoxypropyl)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): -0.92607796
• LogD (pH = 7.4): 0.012518295
• Log P: 2.270947
• 摩尔折射率: 117.897 cm^3
• 极化性: 40.696423 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7