7-methyl-3-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 617881
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H25N5O3/c1-13-4-5-16(27-13)14-12-15(22-21-14)17(25)24-10-6-19(7-11-24)18(26)20-8-3-9-23(19)2/h4-5,12H,3,6-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: DMMHQSIPSMYKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 8.715447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3928115
• LogD (pH = 7.4): -0.69863975
• Log P: -0.4456738
• 摩尔折射率: 101.9903 cm^3
• 极化性: 39.277214 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 2