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

• ChemBase编号: 488138
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)26-10-5-9-21-15-7-8-18-17(12-15)19(23-24(18)3)20(25)22-13-16-6-4-11-27-16/h4,6,11,14-15,21H,5,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: SUMGPLDFLHDMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(propan-2-yloxy)propyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(3-isopropoxypropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-isopropoxypropyl)amino]-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7569298
• LogD (pH = 7.4): 0.17983267
• Log P: 2.4403222
• 摩尔折射率: 120.7586 cm^3
• 极化性: 41.59042 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 2.9
• LOG S: -5.5
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8