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

• ChemBase编号: 573684
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN(CC)CC)C(=O)NCc1sccc1
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC
• InChI: InChI=1S/C20H31N5OS/c1-4-25(5-2)11-10-21-15-8-9-18-17(13-15)19(23-24(18)3)20(26)22-14-16-7-6-12-27-16/h6-7,12,15,21H,4-5,8-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: FSPOJXYKAYRODZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3042457
• LogD (pH = 7.4): 0.1130306
• Log P: 2.3862154
• 摩尔折射率: 123.1986 cm^3
• 极化性: 42.411503 Å^3
• 极化表面积: 62.19 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: 3.18
• LOG S: -3.99
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6