1'-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 833450
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1n(nc(c1Cl)C)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1n(C)nc(c1Cl)C)cccc2
• InChI: InChI=1S/C19H21ClN4O2/c1-12-15(20)16(23(3)21-12)17(25)24-10-6-9-19(11-24)13-7-4-5-8-14(13)22(2)18(19)26/h4-5,7-8H,6,9-11H2,1-3H3
• InChIKey: YJQCHZPPTFIEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.59845
• LogD (pH = 7.4): 1.5984725
• Log P: 1.5984728
• 摩尔折射率: 111.2661 cm^3
• 极化性: 37.681095 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1