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

• ChemBase编号: 226732
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(n(nc(c1)c1cc(Cl)ccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1cccc(c1)c1nn(c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H27ClN4O/c1-25-20(13-18(24-25)15-6-4-8-17(22)12-15)21(27)23-14-16-7-5-11-26-10-3-2-9-19(16)26/h4,6,8,12-13,16,19H,2-3,5,7,9-11,14H2,1H3,(H,23,27)/t16-,19+/m0/s1
• InChIKey: PZTOTEPCRWBGJJ-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282642
• PubChem CID: 71753886

理论计算性质

• Acid pKa: 14.674115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10242018
• LogD (pH = 7.4): 1.4328405
• Log P: 3.4716406
• 摩尔折射率: 120.3655 cm^3
• 极化性: 43.03335 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