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

• ChemBase编号: 441200
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOC(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C21H32N4O3/c1-15(2)27-12-6-10-22-16-8-9-19-18(13-16)20(23-25(19)4)21(26)24(3)14-17-7-5-11-28-17/h5,7,11,15-16,22H,6,8-10,12-14H2,1-4H3
• InChIKey: QJQAPHHMMDYPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[3-(propan-2-yloxy)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-[(3-isopropoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-[(3-isopropoxypropyl)amino]-N,1-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): -1.3858402
• LogD (pH = 7.4): -0.44868705
• Log P: 1.8113636
• 摩尔折射率: 121.1563 cm^3
• 极化性: 41.643417 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.15
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8