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

• ChemBase编号: 861330
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOCC)C(=O)NCc1sccc1
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H28N4O2S/c1-3-25-10-5-9-20-14-7-8-17-16(12-14)18(22-23(17)2)19(24)21-13-15-6-4-11-26-15/h4,6,11,14,20H,3,5,7-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: AKFUKRQMTCHAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-ethoxypropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(3-ethoxypropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-ethoxypropyl)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): -1.1735059
• LogD (pH = 7.4): -0.23675156
• Log P: 2.0237472
• 摩尔折射率: 116.3398 cm^3
• 极化性: 39.75384 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: 2.59
• LOG S: -5.12
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7