1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]spiro[azepane-4,2'-chromene]

• ChemBase编号: 741894
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H27N3O/c1-24-21(18-7-8-18)19(15-23-24)16-25-13-4-10-22(12-14-25)11-9-17-5-2-3-6-20(17)26-22/h2-3,5-6,9,11,15,18H,4,7-8,10,12-14,16H2,1H3
• InChIKey: TWVXAMNNAQYWNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]spiro[azepane-4,2'-chromene]
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.257198
• LogD (pH = 7.4): 1.8827894
• Log P: 3.4203188
• 摩尔折射率: 117.2388 cm^3
• 极化性: 40.368835 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.85
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3