N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 227274
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4OS/c1-22-17(12-15(21-22)18-8-5-11-25-18)19(24)20-13-14-6-4-10-23-9-3-2-7-16(14)23/h5,8,11-12,14,16H,2-4,6-7,9-10,13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: NCULNSVMLLNEEF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-5-(thiophen-2-yl)pyrazole-3-carboxamide

登记号

• PubChem SID: 164283184
• PubChem CID: 71754404

理论计算性质

• Acid pKa: 14.628108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7238895
• LogD (pH = 7.4): 0.60804826
• Log P: 2.644744
• 摩尔折射率: 112.4506 cm^3
• 极化性: 39.837635 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds