3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 679816
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCn2nnc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c1-13-11-14(2)24(20-13)15-7-9-22(12-15)18(25)8-10-23-17-6-4-3-5-16(17)19-21-23/h3-6,11,15H,7-10,12H2,1-2H3
• InChIKey: GITSYXZLYRMKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2863051
• LogD (pH = 7.4): 1.2890431
• Log P: 1.2890781
• 摩尔折射率: 116.9739 cm^3
• 极化性: 37.06389 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4